cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/bypdvthqgxsdof-bxgdtpbjsa-m/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C28H26N3.HI/c1-31-17-15-24(16-18-31)27-19-21-7-11-23(27)12-8-22-10-14-25(13-9-21)28(20-22)30-29-26-5-3-2-4-6-26;/h2-7,10-11,14-20H,8-9,12-13H2,1H3;1H/q+1;/p-1/b30-29+;

description: dataset for mass spectrometry (MS)
DOI: 10.14272/bypdvthqgxsdof-bxgdtpbjsa-m/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C28H26N3.HI/c1-31-17-15-24(16-18-31)27-19-21-7-11-23(27)12-8-22-10-14-25(13-9-21)28(20-22)30-29-26-5-3-2-4-6-26;/h2-7,10-11,14-20H,8-9,12-13H2,1H3;1H/q+1;/p-1/b30-29+;

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/bypdvthqgxsdof-bxgdtpbjsa-m/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C28H26N3.HI/c1-31-17-15-24(16-18-31)27-19-21-7-11-23(27)12-8-22-10-14-25(13-9-21)28(20-22)30-29-26-5-3-2-4-6-26;/h2-7,10-11,14-20H,8-9,12-13H2,1H3;1H/q+1;/p-1/b30-29+;

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/bypdvthqgxsdof-bxgdtpbjsa-m/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C28H26N3.HI/c1-31-17-15-24(16-18-31)27-19-21-7-11-23(27)12-8-22-10-14-25(13-9-21)28(20-22)30-29-26-5-3-2-4-6-26;/h2-7,10-11,14-20H,8-9,12-13H2,1H3;1H/q+1;/p-1/b30-29+;

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/bypdvthqgxsdof-bxgdtpbjsa-m/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C28H26N3.HI/c1-31-17-15-24(16-18-31)27-19-21-7-11-23(27)12-8-22-10-14-25(13-9-21)28(20-22)30-29-26-5-3-2-4-6-26;/h2-7,10-11,14-20H,8-9,12-13H2,1H3;1H/q+1;/p-1/b30-29+;

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/bypdvthqgxsdof-bxgdtpbjsa-m
title: 4-(N-Methyl-4'-pyridinium)-16-(E)-azophenyl[2.2]paracyclophane iodide
title: InChI=1S/C28H26N3.HI/c1-31-17-15-24(16-18-31)27-19-21-7-11-23(27)12-8-22-10-14-25(13-9-21)28(20-22)30-29-26-5-3-2-4-6-26;/h2-7,10-11,14-20H,8-9,12-13H2,1H3;1H/q+1;/p-1/b30-29+;

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/C28H26N3.HI/c1-31-17-15-24(16-18-31)27-19-21-7-11-23(27)12-8-22-10-14-25(13-9-21)28(20-22)30-29-26-5-3-2-4-6-26;/h2-7,10-11,14-20H,8-9,12-13H2,1H3;1H/q+1;/p-1/b30-29+;, and canonical SMILES descriptor[cheminf_000007]: C[n+]1ccc(cc1)c1cc2CCc3ccc(CCc1cc2)cc3/N=N/c1ccccc1.[I-], 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-26190

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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/jcaggfrqigzddo-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (5,11,13,15-tetrabromotricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene)
title: InChI=1S/C16H12Br4/c17-13-7-11-3-4-12-8-15(19)10(6-16(12)20)2-1-9(13)5-14(11)18/h5-8H,1-4H2

description: dataset for mass spectrometry (MS)
DOI: 10.14272/jcaggfrqigzddo-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (5,11,13,15-tetrabromotricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene)
title: InChI=1S/C16H12Br4/c17-13-7-11-3-4-12-8-15(19)10(6-16(12)20)2-1-9(13)5-14(11)18/h5-8H,1-4H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/jcaggfrqigzddo-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (5,11,13,15-tetrabromotricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene)
title: InChI=1S/C16H12Br4/c17-13-7-11-3-4-12-8-15(19)10(6-16(12)20)2-1-9(13)5-14(11)18/h5-8H,1-4H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/jcaggfrqigzddo-uhfffaoysa-n.1
title: 5,11,13,15-tetrakis(bromanyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene
title: InChI=1S/C16H12Br4/c17-13-7-11-3-4-12-8-15(19)10(6-16(12)20)2-1-9(13)5-14(11)18/h5-8H,1-4H2

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/C16H12Br4/c17-13-7-11-3-4-12-8-15(19)10(6-16(12)20)2-1-9(13)5-14(11)18/h5-8H,1-4H2, and canonical SMILES descriptor[cheminf_000007]: Brc1cc2CCc3cc(c(CCc1cc2Br)cc3Br)Br, and by the IUPAC name[cheminf_000107]: 5,11,13,15-tetrabromotricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene.
 
 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-25380

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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/jcaggfrqigzddo-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (5,11,13,15-tetrabromotricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene)
title: InChI=1S/C16H12Br4/c17-13-7-11-3-4-12-8-15(19)10(6-16(12)20)2-1-9(13)5-14(11)18/h5-8H,1-4H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ipsabuayyytkcr-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (5,6,11,12-tetrabromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C16H12Br4/c17-13-9-1-2-10(14(13)18)7-8-12-4-3-11(6-5-9)15(19)16(12)20/h1-4H,5-8H2

description: dataset for mass spectrometry (MS)
DOI: 10.14272/ipsabuayyytkcr-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (5,6,11,12-tetrabromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C16H12Br4/c17-13-9-1-2-10(14(13)18)7-8-12-4-3-11(6-5-9)15(19)16(12)20/h1-4H,5-8H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ipsabuayyytkcr-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (5,6,11,12-tetrabromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C16H12Br4/c17-13-9-1-2-10(14(13)18)7-8-12-4-3-11(6-5-9)15(19)16(12)20/h1-4H,5-8H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ipsabuayyytkcr-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (5,6,11,12-tetrabromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C16H12Br4/c17-13-9-1-2-10(14(13)18)7-8-12-4-3-11(6-5-9)15(19)16(12)20/h1-4H,5-8H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/ipsabuayyytkcr-uhfffaoysa-n.1
title: 5,6,11,12-tetrakis(bromanyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
title: InChI=1S/C16H12Br4/c17-13-9-1-2-10(14(13)18)7-8-12-4-3-11(6-5-9)15(19)16(12)20/h1-4H,5-8H2

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/C16H12Br4/c17-13-9-1-2-10(14(13)18)7-8-12-4-3-11(6-5-9)15(19)16(12)20/h1-4H,5-8H2, and canonical SMILES descriptor[cheminf_000007]: Brc1c2CCc3ccc(CCc(c1Br)cc2)c(c3Br)Br, and by the IUPAC name[cheminf_000107]: 5,6,11,12-tetrabromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene.
 
 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-25375

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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/mrfmwlnwlyewrz-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4-(11,13,15-tripyridin-4-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl)pyridine)
title: InChI=1S/C36H28N4/c1-2-30-22-36(28-11-19-40-20-12-28)32(24-35(30)27-9-17-39-18-10-27)4-3-31-23-33(25-5-13-37-14-6-25)29(1)21-34(31)26-7-15-38-16-8-26/h5-24H,1-4H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/mrfmwlnwlyewrz-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (4-(11,13,15-tripyridin-4-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl)pyridine)
title: InChI=1S/C36H28N4/c1-2-30-22-36(28-11-19-40-20-12-28)32(24-35(30)27-9-17-39-18-10-27)4-3-31-23-33(25-5-13-37-14-6-25)29(1)21-34(31)26-7-15-38-16-8-26/h5-24H,1-4H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/mrfmwlnwlyewrz-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4-(11,13,15-tripyridin-4-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl)pyridine)
title: InChI=1S/C36H28N4/c1-2-30-22-36(28-11-19-40-20-12-28)32(24-35(30)27-9-17-39-18-10-27)4-3-31-23-33(25-5-13-37-14-6-25)29(1)21-34(31)26-7-15-38-16-8-26/h5-24H,1-4H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/qkjgdjowtokdmo-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C31H25N3/c1-3-23-5-6-28-21-30(25-9-15-33-16-10-25)27(20-31(28)26-11-17-34-18-12-26)4-2-22(1)19-29(23)24-7-13-32-14-8-24/h1,3,7-21H,2,4-6H2

description: dataset for mass spectrometry (MS)
DOI: 10.14272/qkjgdjowtokdmo-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C31H25N3/c1-3-23-5-6-28-21-30(25-9-15-33-16-10-25)27(20-31(28)26-11-17-34-18-12-26)4-2-22(1)19-29(23)24-7-13-32-14-8-24/h1,3,7-21H,2,4-6H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/qkjgdjowtokdmo-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C31H25N3/c1-3-23-5-6-28-21-30(25-9-15-33-16-10-25)27(20-31(28)26-11-17-34-18-12-26)4-2-22(1)19-29(23)24-7-13-32-14-8-24/h1,3,7-21H,2,4-6H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/qkjgdjowtokdmo-uhfffaoysa-n.1
title: 4,7,12-tri(4'-pyridinyl)[2.2]paracyclophane
title: InChI=1S/C31H25N3/c1-3-23-5-6-28-21-30(25-9-15-33-16-10-25)27(20-31(28)26-11-17-34-18-12-26)4-2-22(1)19-29(23)24-7-13-32-14-8-24/h1,3,7-21H,2,4-6H2

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/C31H25N3/c1-3-23-5-6-28-21-30(25-9-15-33-16-10-25)27(20-31(28)26-11-17-34-18-12-26)4-2-22(1)19-29(23)24-7-13-32-14-8-24/h1,3,7-21H,2,4-6H2, and canonical SMILES descriptor[cheminf_000007]: n1ccc(cc1)c1cc2CCc3ccc(CCc1cc2c1ccncc1)c(c3)c1ccncc1, 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-25405

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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/qkjgdjowtokdmo-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C31H25N3/c1-3-23-5-6-28-21-30(25-9-15-33-16-10-25)27(20-31(28)26-11-17-34-18-12-26)4-2-22(1)19-29(23)24-7-13-32-14-8-24/h1,3,7-21H,2,4-6H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/qkjgdjowtokdmo-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C31H25N3/c1-3-23-5-6-28-21-30(25-9-15-33-16-10-25)27(20-31(28)26-11-17-34-18-12-26)4-2-22(1)19-29(23)24-7-13-32-14-8-24/h1,3,7-21H,2,4-6H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/mrfmwlnwlyewrz-uhfffaoysa-n.1
title: 4,7,12,15-tetra(4'-pyridinyl)[2.2]paracyclophane
title: InChI=1S/C36H28N4/c1-2-30-22-36(28-11-19-40-20-12-28)32(24-35(30)27-9-17-39-18-10-27)4-3-31-23-33(25-5-13-37-14-6-25)29(1)21-34(31)26-7-15-38-16-8-26/h5-24H,1-4H2

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/C36H28N4/c1-2-30-22-36(28-11-19-40-20-12-28)32(24-35(30)27-9-17-39-18-10-27)4-3-31-23-33(25-5-13-37-14-6-25)29(1)21-34(31)26-7-15-38-16-8-26/h5-24H,1-4H2, and canonical SMILES descriptor[cheminf_000007]: n1ccc(cc1)c1cc2CCc3cc(c(CCc1cc2c1ccncc1)cc3c1ccncc1)c1ccncc1, and by the IUPAC name[cheminf_000107]: 4-(11,13,15-tripyridin-4-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl)pyridine.
 
 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-25399

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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/mrfmwlnwlyewrz-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (4-(11,13,15-tripyridin-4-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl)pyridine)
title: InChI=1S/C36H28N4/c1-2-30-22-36(28-11-19-40-20-12-28)32(24-35(30)27-9-17-39-18-10-27)4-3-31-23-33(25-5-13-37-14-6-25)29(1)21-34(31)26-7-15-38-16-8-26/h5-24H,1-4H2

description: dataset for mass spectrometry (MS)
DOI: 10.14272/symspzwkxlltqk-vyukijhxsa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C44H36N4/c1(33-13-21-45-22-14-33)5-37-29-42-11-12-44-32-39(7-3-35-17-25-47-26-18-35)43(31-40(44)8-4-36-19-27-48-28-20-36)10-9-41(37)30-38(42)6-2-34-15-23-46-24-16-34/h1-8,13-32H,9-12H2/b5-1+,6-2+,7-3+,8-4+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/symspzwkxlltqk-vyukijhxsa-n/chmo0001146.1
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C44H36N4/c1(33-13-21-45-22-14-33)5-37-29-42-11-12-44-32-39(7-3-35-17-25-47-26-18-35)43(31-40(44)8-4-36-19-27-48-28-20-36)10-9-41(37)30-38(42)6-2-34-15-23-46-24-16-34/h1-8,13-32H,9-12H2/b5-1+,6-2+,7-3+,8-4+

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/symspzwkxlltqk-vyukijhxsa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C44H36N4/c1(33-13-21-45-22-14-33)5-37-29-42-11-12-44-32-39(7-3-35-17-25-47-26-18-35)43(31-40(44)8-4-36-19-27-48-28-20-36)10-9-41(37)30-38(42)6-2-34-15-23-46-24-16-34/h1-8,13-32H,9-12H2/b5-1+,6-2+,7-3+,8-4+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/symspzwkxlltqk-vyukijhxsa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C44H36N4/c1(33-13-21-45-22-14-33)5-37-29-42-11-12-44-32-39(7-3-35-17-25-47-26-18-35)43(31-40(44)8-4-36-19-27-48-28-20-36)10-9-41(37)30-38(42)6-2-34-15-23-46-24-16-34/h1-8,13-32H,9-12H2/b5-1+,6-2+,7-3+,8-4+

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/symspzwkxlltqk-vyukijhxsa-n.2
title: 4,7,12,15-Tetra(4'-pyridyl-(E)-vinyl)[2.2]paracyclophane
title: InChI=1S/C44H36N4/c1(33-13-21-45-22-14-33)5-37-29-42-11-12-44-32-39(7-3-35-17-25-47-26-18-35)43(31-40(44)8-4-36-19-27-48-28-20-36)10-9-41(37)30-38(42)6-2-34-15-23-46-24-16-34/h1-8,13-32H,9-12H2/b5-1+,6-2+,7-3+,8-4+

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/C44H36N4/c1(33-13-21-45-22-14-33)5-37-29-42-11-12-44-32-39(7-3-35-17-25-47-26-18-35)43(31-40(44)8-4-36-19-27-48-28-20-36)10-9-41(37)30-38(42)6-2-34-15-23-46-24-16-34/h1-8,13-32H,9-12H2/b5-1+,6-2+,7-3+,8-4+, and canonical SMILES descriptor[cheminf_000007]: n1ccc(cc1)/C=C/c1cc2CCc3cc(c(CCc1cc2/C=C/c1ccncc1)cc3/C=C/c1ccncc1)/C=C/c1ccncc1, 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-25456

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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/symspzwkxlltqk-vyukijhxsa-n/chmo0000470.1
title: mass spectrometry (MS) ()
title: InChI=1S/C44H36N4/c1(33-13-21-45-22-14-33)5-37-29-42-11-12-44-32-39(7-3-35-17-25-47-26-18-35)43(31-40(44)8-4-36-19-27-48-28-20-36)10-9-41(37)30-38(42)6-2-34-15-23-46-24-16-34/h1-8,13-32H,9-12H2/b5-1+,6-2+,7-3+,8-4+

description: dataset for mass spectrometry (MS)
DOI: 10.14272/ajvztlnaqxlvpb-njdsbkizsa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C30H26N2/c1(23-13-17-31-18-14-23)11-29-21-25-3-7-27(29)9-5-26-4-8-28(10-6-25)30(22-26)12-2-24-15-19-32-20-16-24/h1-4,7-8,11-22H,5-6,9-10H2/b11-1+,12-2+

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/ajvztlnaqxlvpb-njdsbkizsa-n/chmo0000470.1
title: mass spectrometry (MS) ()
title: InChI=1S/C30H26N2/c1(23-13-17-31-18-14-23)11-29-21-25-3-7-27(29)9-5-26-4-8-28(10-6-25)30(22-26)12-2-24-15-19-32-20-16-24/h1-4,7-8,11-22H,5-6,9-10H2/b11-1+,12-2+

description: dataset for mass spectrometry (MS)