cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/syisjnatsqwoev-uhfffaoysa-n.1
title: (rac)-2-(1,4(1,4)-dibenzenacyclohexaphane-12-yl)-6-butyl-3-(4-chlorophenyl)quinoline
title: InChI=1S/C35H32ClN/c1-2-3-4-26-13-20-34-30(21-26)23-33(29-16-18-31(36)19-17-29)35(37-34)32-22-27-10-9-24-5-7-25(8-6-24)11-14-28(32)15-12-27/h5-8,12-13,15-23H,2-4,9-11,14H2,1H3

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/C35H32ClN/c1-2-3-4-26-13-20-34-30(21-26)23-33(29-16-18-31(36)19-17-29)35(37-34)32-22-27-10-9-24-5-7-25(8-6-24)11-14-28(32)15-12-27/h5-8,12-13,15-23H,2-4,9-11,14H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CCCCc1ccc2c(c1)cc(c(n2)c1cc2CCc3ccc(CCc1cc2)cc3)c1ccc(cc1)Cl, 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-40842

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 153.0 - 156.2 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 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/syisjnatsqwoev-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C35H32ClN/c1-2-3-4-26-13-20-34-30(21-26)23-33(29-16-18-31(36)19-17-29)35(37-34)32-22-27-10-9-24-5-7-25(8-6-24)11-14-28(32)15-12-27/h5-8,12-13,15-23H,2-4,9-11,14H2,1H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/syisjnatsqwoev-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C35H32ClN/c1-2-3-4-26-13-20-34-30(21-26)23-33(29-16-18-31(36)19-17-29)35(37-34)32-22-27-10-9-24-5-7-25(8-6-24)11-14-28(32)15-12-27/h5-8,12-13,15-23H,2-4,9-11,14H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/syisjnatsqwoev-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C35H32ClN/c1-2-3-4-26-13-20-34-30(21-26)23-33(29-16-18-31(36)19-17-29)35(37-34)32-22-27-10-9-24-5-7-25(8-6-24)11-14-28(32)15-12-27/h5-8,12-13,15-23H,2-4,9-11,14H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/apedenuovltmqw-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C35H32FN/c1-2-3-4-26-13-20-34-30(21-26)23-33(29-16-18-31(36)19-17-29)35(37-34)32-22-27-10-9-24-5-7-25(8-6-24)11-14-28(32)15-12-27/h5-8,12-13,15-23H,2-4,9-11,14H2,1H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/apedenuovltmqw-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C35H32FN/c1-2-3-4-26-13-20-34-30(21-26)23-33(29-16-18-31(36)19-17-29)35(37-34)32-22-27-10-9-24-5-7-25(8-6-24)11-14-28(32)15-12-27/h5-8,12-13,15-23H,2-4,9-11,14H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/apedenuovltmqw-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C35H32FN/c1-2-3-4-26-13-20-34-30(21-26)23-33(29-16-18-31(36)19-17-29)35(37-34)32-22-27-10-9-24-5-7-25(8-6-24)11-14-28(32)15-12-27/h5-8,12-13,15-23H,2-4,9-11,14H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/apedenuovltmqw-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C35H32FN/c1-2-3-4-26-13-20-34-30(21-26)23-33(29-16-18-31(36)19-17-29)35(37-34)32-22-27-10-9-24-5-7-25(8-6-24)11-14-28(32)15-12-27/h5-8,12-13,15-23H,2-4,9-11,14H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/apedenuovltmqw-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C35H32FN/c1-2-3-4-26-13-20-34-30(21-26)23-33(29-16-18-31(36)19-17-29)35(37-34)32-22-27-10-9-24-5-7-25(8-6-24)11-14-28(32)15-12-27/h5-8,12-13,15-23H,2-4,9-11,14H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/apedenuovltmqw-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C35H32FN/c1-2-3-4-26-13-20-34-30(21-26)23-33(29-16-18-31(36)19-17-29)35(37-34)32-22-27-10-9-24-5-7-25(8-6-24)11-14-28(32)15-12-27/h5-8,12-13,15-23H,2-4,9-11,14H2,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/apedenuovltmqw-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C35H32FN/c1-2-3-4-26-13-20-34-30(21-26)23-33(29-16-18-31(36)19-17-29)35(37-34)32-22-27-10-9-24-5-7-25(8-6-24)11-14-28(32)15-12-27/h5-8,12-13,15-23H,2-4,9-11,14H2,1H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/apedenuovltmqw-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C35H32FN/c1-2-3-4-26-13-20-34-30(21-26)23-33(29-16-18-31(36)19-17-29)35(37-34)32-22-27-10-9-24-5-7-25(8-6-24)11-14-28(32)15-12-27/h5-8,12-13,15-23H,2-4,9-11,14H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/apedenuovltmqw-uhfffaoysa-n.1
title: (rac)-2-(1,4(1,4)-dibenzenacyclohexaphane-12-yl)-6-butyl-3-(4-fluorophenyl)quinoline
title: InChI=1S/C35H32FN/c1-2-3-4-26-13-20-34-30(21-26)23-33(29-16-18-31(36)19-17-29)35(37-34)32-22-27-10-9-24-5-7-25(8-6-24)11-14-28(32)15-12-27/h5-8,12-13,15-23H,2-4,9-11,14H2,1H3

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/C35H32FN/c1-2-3-4-26-13-20-34-30(21-26)23-33(29-16-18-31(36)19-17-29)35(37-34)32-22-27-10-9-24-5-7-25(8-6-24)11-14-28(32)15-12-27/h5-8,12-13,15-23H,2-4,9-11,14H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CCCCc1ccc2c(c1)cc(c(n2)c1cc2CCc3ccc(CCc1cc2)cc3)c1ccc(cc1)F, 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-40964

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 139.7 - 141.8 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F 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/apedenuovltmqw-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C35H32FN/c1-2-3-4-26-13-20-34-30(21-26)23-33(29-16-18-31(36)19-17-29)35(37-34)32-22-27-10-9-24-5-7-25(8-6-24)11-14-28(32)15-12-27/h5-8,12-13,15-23H,2-4,9-11,14H2,1H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/kepiymclmodahr-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C39H33N/c1-26-22-27(2)35-25-37(34-20-18-32(19-21-34)31-6-4-3-5-7-31)39(40-38(35)23-26)36-24-30-13-12-28-8-10-29(11-9-28)14-16-33(36)17-15-30/h3-11,15,17-25H,12-14,16H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/kepiymclmodahr-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C39H33N/c1-26-22-27(2)35-25-37(34-20-18-32(19-21-34)31-6-4-3-5-7-31)39(40-38(35)23-26)36-24-30-13-12-28-8-10-29(11-9-28)14-16-33(36)17-15-30/h3-11,15,17-25H,12-14,16H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/kepiymclmodahr-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C39H33N/c1-26-22-27(2)35-25-37(34-20-18-32(19-21-34)31-6-4-3-5-7-31)39(40-38(35)23-26)36-24-30-13-12-28-8-10-29(11-9-28)14-16-33(36)17-15-30/h3-11,15,17-25H,12-14,16H2,1-2H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/kepiymclmodahr-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C39H33N/c1-26-22-27(2)35-25-37(34-20-18-32(19-21-34)31-6-4-3-5-7-31)39(40-38(35)23-26)36-24-30-13-12-28-8-10-29(11-9-28)14-16-33(36)17-15-30/h3-11,15,17-25H,12-14,16H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/kepiymclmodahr-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C39H33N/c1-26-22-27(2)35-25-37(34-20-18-32(19-21-34)31-6-4-3-5-7-31)39(40-38(35)23-26)36-24-30-13-12-28-8-10-29(11-9-28)14-16-33(36)17-15-30/h3-11,15,17-25H,12-14,16H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/kepiymclmodahr-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C39H33N/c1-26-22-27(2)35-25-37(34-20-18-32(19-21-34)31-6-4-3-5-7-31)39(40-38(35)23-26)36-24-30-13-12-28-8-10-29(11-9-28)14-16-33(36)17-15-30/h3-11,15,17-25H,12-14,16H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/kepiymclmodahr-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C39H33N/c1-26-22-27(2)35-25-37(34-20-18-32(19-21-34)31-6-4-3-5-7-31)39(40-38(35)23-26)36-24-30-13-12-28-8-10-29(11-9-28)14-16-33(36)17-15-30/h3-11,15,17-25H,12-14,16H2,1-2H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/kepiymclmodahr-uhfffaoysa-n.1
title: (rac)-2-(1,4(1,4)-dibenzenacyclohexaphane-12-yl)-3-([1,1'-biphenyl]-4-yl)-5,7-dimethylquinoline
title: InChI=1S/C39H33N/c1-26-22-27(2)35-25-37(34-20-18-32(19-21-34)31-6-4-3-5-7-31)39(40-38(35)23-26)36-24-30-13-12-28-8-10-29(11-9-28)14-16-33(36)17-15-30/h3-11,15,17-25H,12-14,16H2,1-2H3

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/C39H33N/c1-26-22-27(2)35-25-37(34-20-18-32(19-21-34)31-6-4-3-5-7-31)39(40-38(35)23-26)36-24-30-13-12-28-8-10-29(11-9-28)14-16-33(36)17-15-30/h3-11,15,17-25H,12-14,16H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: Cc1cc(C)c2c(c1)nc(c(c2)c1ccc(cc1)c1ccccc1)c1cc2ccc1CCc1ccc(CC2)cc1, 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-40867

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 181.3 - 186.0 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 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/kepiymclmodahr-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C39H33N/c1-26-22-27(2)35-25-37(34-20-18-32(19-21-34)31-6-4-3-5-7-31)39(40-38(35)23-26)36-24-30-13-12-28-8-10-29(11-9-28)14-16-33(36)17-15-30/h3-11,15,17-25H,12-14,16H2,1-2H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/cjcqffgmfsuzhe-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C33H28ClN/c1-21-16-22(2)29-20-31(27-4-3-5-28(34)19-27)33(35-32(29)17-21)30-18-25-11-10-23-6-8-24(9-7-23)12-14-26(30)15-13-25/h3-9,13,15-20H,10-12,14H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/cjcqffgmfsuzhe-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C33H28ClN/c1-21-16-22(2)29-20-31(27-4-3-5-28(34)19-27)33(35-32(29)17-21)30-18-25-11-10-23-6-8-24(9-7-23)12-14-26(30)15-13-25/h3-9,13,15-20H,10-12,14H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/cjcqffgmfsuzhe-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C33H28ClN/c1-21-16-22(2)29-20-31(27-4-3-5-28(34)19-27)33(35-32(29)17-21)30-18-25-11-10-23-6-8-24(9-7-23)12-14-26(30)15-13-25/h3-9,13,15-20H,10-12,14H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/cjcqffgmfsuzhe-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C33H28ClN/c1-21-16-22(2)29-20-31(27-4-3-5-28(34)19-27)33(35-32(29)17-21)30-18-25-11-10-23-6-8-24(9-7-23)12-14-26(30)15-13-25/h3-9,13,15-20H,10-12,14H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/cjcqffgmfsuzhe-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C33H28ClN/c1-21-16-22(2)29-20-31(27-4-3-5-28(34)19-27)33(35-32(29)17-21)30-18-25-11-10-23-6-8-24(9-7-23)12-14-26(30)15-13-25/h3-9,13,15-20H,10-12,14H2,1-2H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/cjcqffgmfsuzhe-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C33H28ClN/c1-21-16-22(2)29-20-31(27-4-3-5-28(34)19-27)33(35-32(29)17-21)30-18-25-11-10-23-6-8-24(9-7-23)12-14-26(30)15-13-25/h3-9,13,15-20H,10-12,14H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/cjcqffgmfsuzhe-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C33H28ClN/c1-21-16-22(2)29-20-31(27-4-3-5-28(34)19-27)33(35-32(29)17-21)30-18-25-11-10-23-6-8-24(9-7-23)12-14-26(30)15-13-25/h3-9,13,15-20H,10-12,14H2,1-2H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/cjcqffgmfsuzhe-uhfffaoysa-n.1
title: (rac)-2-(1,4(1,4)-dibenzenacyclohexaphane-12-yl)-3-(3-chlorophenyl)-5,7-dimethylquinoline
title: InChI=1S/C33H28ClN/c1-21-16-22(2)29-20-31(27-4-3-5-28(34)19-27)33(35-32(29)17-21)30-18-25-11-10-23-6-8-24(9-7-23)12-14-26(30)15-13-25/h3-9,13,15-20H,10-12,14H2,1-2H3

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/C33H28ClN/c1-21-16-22(2)29-20-31(27-4-3-5-28(34)19-27)33(35-32(29)17-21)30-18-25-11-10-23-6-8-24(9-7-23)12-14-26(30)15-13-25/h3-9,13,15-20H,10-12,14H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: Clc1cccc(c1)c1cc2c(C)cc(cc2nc1c1cc2CCc3ccc(CCc1cc2)cc3)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-40877

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 156.3 - 159.3 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H 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/cjcqffgmfsuzhe-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C33H28ClN/c1-21-16-22(2)29-20-31(27-4-3-5-28(34)19-27)33(35-32(29)17-21)30-18-25-11-10-23-6-8-24(9-7-23)12-14-26(30)15-13-25/h3-9,13,15-20H,10-12,14H2,1-2H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.15468/dl.5gu8sd
title: Occurrence Download

description: A dataset containing 7 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((13.34713 -8.47172,13.34764 -8.47632,13.35053 -8.48007,13.35819 -8.49454,13.36058 -8.50339,13.36569 -8.51752,13.36824 -8.52603,13.37096 -8.54238,13.37505 -8.55532,13.37335 -8.56604,13.38067 -8.56843,13.40484 -8.5669,13.44588 -8.53591,13.43328 -8.51684,13.41761 -8.49386,13.40229 -8.47921,13.38884 -8.47308,13.36671 -8.47019,13.35411 -8.46815,13.34713 -8.47172))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Plantae"
 ]
}

 The dataset includes 7 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0026395-240506114902167/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/yvwbnkycoilqow-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C37H29N/c1-2-6-29(7-3-1)30-20-22-32(23-21-30)35-25-33-8-4-5-9-36(33)38-37(35)34-24-28-15-14-26-10-12-27(13-11-26)16-18-31(34)19-17-28/h1-13,17,19-25H,14-16,18H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/yvwbnkycoilqow-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C37H29N/c1-2-6-29(7-3-1)30-20-22-32(23-21-30)35-25-33-8-4-5-9-36(33)38-37(35)34-24-28-15-14-26-10-12-27(13-11-26)16-18-31(34)19-17-28/h1-13,17,19-25H,14-16,18H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/yvwbnkycoilqow-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C37H29N/c1-2-6-29(7-3-1)30-20-22-32(23-21-30)35-25-33-8-4-5-9-36(33)38-37(35)34-24-28-15-14-26-10-12-27(13-11-26)16-18-31(34)19-17-28/h1-13,17,19-25H,14-16,18H2

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/yvwbnkycoilqow-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C37H29N/c1-2-6-29(7-3-1)30-20-22-32(23-21-30)35-25-33-8-4-5-9-36(33)38-37(35)34-24-28-15-14-26-10-12-27(13-11-26)16-18-31(34)19-17-28/h1-13,17,19-25H,14-16,18H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/yvwbnkycoilqow-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C37H29N/c1-2-6-29(7-3-1)30-20-22-32(23-21-30)35-25-33-8-4-5-9-36(33)38-37(35)34-24-28-15-14-26-10-12-27(13-11-26)16-18-31(34)19-17-28/h1-13,17,19-25H,14-16,18H2

description: dataset for infrared absorption spectroscopy (IR)