cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/hxlbngxqohgofk-uhfffaoysa-n.1
title: (rac)-[2]Paracyclo[2]-3-tertbutyl(1,7)carbazolophanyl-4-((4,6)-diphenyl-1,3,5-triazin-2-yl)-benzene
title: InChI=1S/C47H40N4/c1-47(2,3)38-29-37-22-20-32-16-14-31(15-17-32)18-19-33-21-27-40-41(30-38)43(37)51(42(40)28-33)39-25-23-36(24-26-39)46-49-44(34-10-6-4-7-11-34)48-45(50-46)35-12-8-5-9-13-35/h4-17,21,23-30H,18-20,22H2,1-3H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C47H40N4/c1-47(2,3)38-29-37-22-20-32-16-14-31(15-17-32)18-19-33-21-27-40-41(30-38)43(37)51(42(40)28-33)39-25-23-36(24-26-39)46-49-44(34-10-6-4-7-11-34)48-45(50-46)35-12-8-5-9-13-35/h4-17,21,23-30H,18-20,22H2,1-3H3, and canonical SMILES descriptor[cheminf_000007]: CC(c1cc2CCc3ccc(cc3)CCc3ccc4c(c1)c2n(c4c3)c1ccc(cc1)c1nc(nc(n1)c1ccccc1)c1ccccc1)(C)C, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-32844

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 253.0 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000591 | nuclear magnetic resonance spectroscopy (NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/hxlbngxqohgofk-uhfffaoysa-n/chmo0000591
title: nuclear magnetic resonance spectroscopy (NMR) ()
title: InChI=1S/C47H40N4/c1-47(2,3)38-29-37-22-20-32-16-14-31(15-17-32)18-19-33-21-27-40-41(30-38)43(37)51(42(40)28-33)39-25-23-36(24-26-39)46-49-44(34-10-6-4-7-11-34)48-45(50-46)35-12-8-5-9-13-35/h4-17,21,23-30H,18-20,22H2,1-3H3

description: dataset for nuclear magnetic resonance spectroscopy (NMR)
DOI: 10.14272/hxlbngxqohgofk-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C47H40N4/c1-47(2,3)38-29-37-22-20-32-16-14-31(15-17-32)18-19-33-21-27-40-41(30-38)43(37)51(42(40)28-33)39-25-23-36(24-26-39)46-49-44(34-10-6-4-7-11-34)48-45(50-46)35-12-8-5-9-13-35/h4-17,21,23-30H,18-20,22H2,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/hxlbngxqohgofk-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C47H40N4/c1-47(2,3)38-29-37-22-20-32-16-14-31(15-17-32)18-19-33-21-27-40-41(30-38)43(37)51(42(40)28-33)39-25-23-36(24-26-39)46-49-44(34-10-6-4-7-11-34)48-45(50-46)35-12-8-5-9-13-35/h4-17,21,23-30H,18-20,22H2,1-3H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/mqiuyinsooklmg-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C26H27N/c1-26(2,3)21-14-15-23-22(16-21)24-19-10-8-17-4-6-18(7-5-17)9-11-20(13-12-19)25(24)27-23/h4-7,12-16,27H,8-11H2,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/mqiuyinsooklmg-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C26H27N/c1-26(2,3)21-14-15-23-22(16-21)24-19-10-8-17-4-6-18(7-5-17)9-11-20(13-12-19)25(24)27-23/h4-7,12-16,27H,8-11H2,1-3H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/mqiuyinsooklmg-uhfffaoysa-n/chmo0000591
title: nuclear magnetic resonance spectroscopy (NMR) ()
title: InChI=1S/C26H27N/c1-26(2,3)21-14-15-23-22(16-21)24-19-10-8-17-4-6-18(7-5-17)9-11-20(13-12-19)25(24)27-23/h4-7,12-16,27H,8-11H2,1-3H3

description: dataset for nuclear magnetic resonance spectroscopy (NMR)
DOI: 10.14272/qgyhkegfodsecr-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C26H27N/c1-26(2,3)21-15-20-12-10-18-6-4-17(5-7-18)8-9-19-11-13-22-23(16-21)25(20)27-24(22)14-19/h4-7,11,13-16,27H,8-10,12H2,1-3H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/qgyhkegfodsecr-uhfffaoysa-n/chmo0000591
title: nuclear magnetic resonance spectroscopy (NMR) ()
title: InChI=1S/C26H27N/c1-26(2,3)21-15-20-12-10-18-6-4-17(5-7-18)8-9-19-11-13-22-23(16-21)25(20)27-24(22)14-19/h4-7,11,13-16,27H,8-10,12H2,1-3H3

description: dataset for nuclear magnetic resonance spectroscopy (NMR)
DOI: 10.14272/qgyhkegfodsecr-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C26H27N/c1-26(2,3)21-15-20-12-10-18-6-4-17(5-7-18)8-9-19-11-13-22-23(16-21)25(20)27-24(22)14-19/h4-7,11,13-16,27H,8-10,12H2,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/mqiuyinsooklmg-uhfffaoysa-n.1
title: C26H27N
title: InChI=1S/C26H27N/c1-26(2,3)21-14-15-23-22(16-21)24-19-10-8-17-4-6-18(7-5-17)9-11-20(13-12-19)25(24)27-23/h4-7,12-16,27H,8-11H2,1-3H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C26H27N/c1-26(2,3)21-14-15-23-22(16-21)24-19-10-8-17-4-6-18(7-5-17)9-11-20(13-12-19)25(24)27-23/h4-7,12-16,27H,8-11H2,1-3H3, and canonical SMILES descriptor[cheminf_000007]: CC(c1ccc2c(c1)c1c3ccc(c1[nH]2)CCc1ccc(CC3)cc1)(C)C, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-32874

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 168.0 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000591 | nuclear magnetic resonance spectroscopy (NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/mqiuyinsooklmg-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C26H27N/c1-26(2,3)21-14-15-23-22(16-21)24-19-10-8-17-4-6-18(7-5-17)9-11-20(13-12-19)25(24)27-23/h4-7,12-16,27H,8-11H2,1-3H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/qgyhkegfodsecr-uhfffaoysa-n.1
title: C26H27N
title: InChI=1S/C26H27N/c1-26(2,3)21-15-20-12-10-18-6-4-17(5-7-18)8-9-19-11-13-22-23(16-21)25(20)27-24(22)14-19/h4-7,11,13-16,27H,8-10,12H2,1-3H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C26H27N/c1-26(2,3)21-15-20-12-10-18-6-4-17(5-7-18)8-9-19-11-13-22-23(16-21)25(20)27-24(22)14-19/h4-7,11,13-16,27H,8-10,12H2,1-3H3, and canonical SMILES descriptor[cheminf_000007]: CC(c1cc2CCc3ccc(cc3)CCc3ccc4c(c1)c2[nH]c4c3)(C)C, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-32869

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 216.0 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000591 | nuclear magnetic resonance spectroscopy (NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/qgyhkegfodsecr-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C26H27N/c1-26(2,3)21-15-20-12-10-18-6-4-17(5-7-18)8-9-19-11-13-22-23(16-21)25(20)27-24(22)14-19/h4-7,11,13-16,27H,8-10,12H2,1-3H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/mqgdmulkcoxrgz-uhfffaoysa-n.1
title: C26H29N
title: InChI=1S/C26H29N/c1-26(2,3)23-14-16-24(17-15-23)27-25-18-21-9-8-19-4-6-20(7-5-19)10-12-22(25)13-11-21/h4-7,11,13-18,27H,8-10,12H2,1-3H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C26H29N/c1-26(2,3)23-14-16-24(17-15-23)27-25-18-21-9-8-19-4-6-20(7-5-19)10-12-22(25)13-11-21/h4-7,11,13-18,27H,8-10,12H2,1-3H3, and canonical SMILES descriptor[cheminf_000007]: CC(c1ccc(cc1)Nc1cc2CCc3ccc(CCc1cc2)cc3)(C)C, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-31863

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 176.0 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000591 | nuclear magnetic resonance spectroscopy (NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/mqgdmulkcoxrgz-uhfffaoysa-n/chmo0000591
title: nuclear magnetic resonance spectroscopy (NMR) ()
title: InChI=1S/C26H29N/c1-26(2,3)23-14-16-24(17-15-23)27-25-18-21-9-8-19-4-6-20(7-5-19)10-12-22(25)13-11-21/h4-7,11,13-18,27H,8-10,12H2,1-3H3

description: dataset for nuclear magnetic resonance spectroscopy (NMR)
DOI: 10.14272/mqgdmulkcoxrgz-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C26H29N/c1-26(2,3)23-14-16-24(17-15-23)27-25-18-21-9-8-19-4-6-20(7-5-19)10-12-22(25)13-11-21/h4-7,11,13-18,27H,8-10,12H2,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/mqgdmulkcoxrgz-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C26H29N/c1-26(2,3)23-14-16-24(17-15-23)27-25-18-21-9-8-19-4-6-20(7-5-19)10-12-22(25)13-11-21/h4-7,11,13-18,27H,8-10,12H2,1-3H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/mqgdmulkcoxrgz-uhfffaoysa-n/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) ()
title: InChI=1S/C26H29N/c1-26(2,3)23-14-16-24(17-15-23)27-25-18-21-9-8-19-4-6-20(7-5-19)10-12-22(25)13-11-21/h4-7,11,13-18,27H,8-10,12H2,1-3H3

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.14272/rjoywtpjyznrjd-uhfffaoysa-n/chmo0000480.1
title: electron ionisation mass spectrometry (EI-MS) ()
title: InChI=1S/C16H15Br/c17-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2

description: dataset for electron ionisation mass spectrometry (EI-MS)
DOI: 10.14272/rjoywtpjyznrjd-uhfffaoysa-n/chmo0000591
title: nuclear magnetic resonance spectroscopy (NMR) ()
title: InChI=1S/C16H15Br/c17-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2

description: dataset for nuclear magnetic resonance spectroscopy (NMR)
DOI: 10.14272/rjoywtpjyznrjd-uhfffaoysa-n/chmo0000595.2
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H15Br/c17-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/rjoywtpjyznrjd-uhfffaoysa-n.8
title: C16H15Br
title: InChI=1S/C16H15Br/c17-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C16H15Br/c17-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2, and canonical SMILES descriptor[cheminf_000007]: Brc1cc2CCc3ccc(CCc1cc2)cc3, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-31019

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 124.0 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000591 | nuclear magnetic resonance spectroscopy (NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000480 | electron ionisation mass spectrometry (EI-MS)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/rjoywtpjyznrjd-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C16H15Br/c17-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/iajdafnjlofuqe-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C47H40N4/c1-47(2,3)38-26-29-41-40(30-38)42-33-20-18-31-14-16-32(17-15-31)19-21-34(23-22-33)43(42)51(41)39-27-24-37(25-28-39)46-49-44(35-10-6-4-7-11-35)48-45(50-46)36-12-8-5-9-13-36/h4-17,22-30H,18-21H2,1-3H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/iajdafnjlofuqe-uhfffaoysa-n/chmo0000591
title: nuclear magnetic resonance spectroscopy (NMR) ()
title: InChI=1S/C47H40N4/c1-47(2,3)38-26-29-41-40(30-38)42-33-20-18-31-14-16-32(17-15-31)19-21-34(23-22-33)43(42)51(41)39-27-24-37(25-28-39)46-49-44(35-10-6-4-7-11-35)48-45(50-46)36-12-8-5-9-13-36/h4-17,22-30H,18-21H2,1-3H3

description: dataset for nuclear magnetic resonance spectroscopy (NMR)
DOI: 10.14272/iajdafnjlofuqe-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C47H40N4/c1-47(2,3)38-26-29-41-40(30-38)42-33-20-18-31-14-16-32(17-15-31)19-21-34(23-22-33)43(42)51(41)39-27-24-37(25-28-39)46-49-44(35-10-6-4-7-11-35)48-45(50-46)36-12-8-5-9-13-36/h4-17,22-30H,18-21H2,1-3H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/iajdafnjlofuqe-uhfffaoysa-n.1
title: C47H40N4
title: InChI=1S/C47H40N4/c1-47(2,3)38-26-29-41-40(30-38)42-33-20-18-31-14-16-32(17-15-31)19-21-34(23-22-33)43(42)51(41)39-27-24-37(25-28-39)46-49-44(35-10-6-4-7-11-35)48-45(50-46)36-12-8-5-9-13-36/h4-17,22-30H,18-21H2,1-3H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C47H40N4/c1-47(2,3)38-26-29-41-40(30-38)42-33-20-18-31-14-16-32(17-15-31)19-21-34(23-22-33)43(42)51(41)39-27-24-37(25-28-39)46-49-44(35-10-6-4-7-11-35)48-45(50-46)36-12-8-5-9-13-36/h4-17,22-30H,18-21H2,1-3H3, and canonical SMILES descriptor[cheminf_000007]: CC(c1ccc2c(c1)c1c3ccc(c1n2c1ccc(cc1)c1nc(nc(n1)c1ccccc1)c1ccccc1)CCc1ccc(CC3)cc1)(C)C, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-32850

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 283.0 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000591 | nuclear magnetic resonance spectroscopy (NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/iajdafnjlofuqe-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C47H40N4/c1-47(2,3)38-26-29-41-40(30-38)42-33-20-18-31-14-16-32(17-15-31)19-21-34(23-22-33)43(42)51(41)39-27-24-37(25-28-39)46-49-44(35-10-6-4-7-11-35)48-45(50-46)36-12-8-5-9-13-36/h4-17,22-30H,18-21H2,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.5517/ccdc.csd.cc2fl7lw
title: CCDC 2251858: Experimental Crystal Structure Determination

description: Related Article: Y. Avila, O. Pérez, L. Sánchez, M. C. Vázquez, R. Mojica, M. González, M. Ávila, J. Rodríguez-Hernández, E. Reguera|2023|New J.Chem.|47|10781|doi:10.1039/D3NJ01498C
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2fl7mx
title: CCDC 2251859: Experimental Crystal Structure Determination

description: Related Article: Y. Avila, O. Pérez, L. Sánchez, M. C. Vázquez, R. Mojica, M. González, M. Ávila, J. Rodríguez-Hernández, E. Reguera|2023|New J.Chem.|47|10781|doi:10.1039/D3NJ01498C
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2fl7ny
title: CCDC 2251860: Experimental Crystal Structure Determination

description: Related Article: Y. Avila, O. Pérez, L. Sánchez, M. C. Vázquez, R. Mojica, M. González, M. Ávila, J. Rodríguez-Hernández, E. Reguera|2023|New J.Chem.|47|10781|doi:10.1039/D3NJ01498C
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2ggpg3
title: CCDC 2278235: Experimental Crystal Structure Determination

description: Related Article: Yong Hua, Zhi Zou, Alessandro Prescimone, Thomas R. Ward, Marcel Mayor, Valentin Köhler|2024|Chemical Science|15|10997|doi:10.1039/D4SC01710B
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.