cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/fwmwdrvoeoaspw-uhfffaoysa-n.1
title: (rac)-2-(1,4(1,4)-dibenzenacyclohexaphane-12-yl)-3-(4-chlorophenyl)quinoline
title: InChI=1S/C31H24ClN/c32-27-17-15-25(16-18-27)29-20-26-3-1-2-4-30(26)33-31(29)28-19-23-10-9-21-5-7-22(8-6-21)11-13-24(28)14-12-23/h1-8,12,14-20H,9-11,13H2

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/C31H24ClN/c32-27-17-15-25(16-18-27)29-20-26-3-1-2-4-30(26)33-31(29)28-19-23-10-9-21-5-7-22(8-6-21)11-13-24(28)14-12-23/h1-8,12,14-20H,9-11,13H2, and canonical SMILES descriptor[cheminf_000007]: Clc1ccc(cc1)c1cc2ccccc2nc1c1cc2ccc1CCc1ccc(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-40018

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 165.4 - 172.1 (°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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 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:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 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/bpuiyrkzjgnmfy-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C35H32N2O2/c1-2-3-4-26-13-20-34-30(21-26)23-33(29-16-18-31(19-17-29)37(38)39)35(36-34)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/bpuiyrkzjgnmfy-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C35H32N2O2/c1-2-3-4-26-13-20-34-30(21-26)23-33(29-16-18-31(19-17-29)37(38)39)35(36-34)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/bpuiyrkzjgnmfy-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C35H32N2O2/c1-2-3-4-26-13-20-34-30(21-26)23-33(29-16-18-31(19-17-29)37(38)39)35(36-34)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/bpuiyrkzjgnmfy-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C35H32N2O2/c1-2-3-4-26-13-20-34-30(21-26)23-33(29-16-18-31(19-17-29)37(38)39)35(36-34)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/bpuiyrkzjgnmfy-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C35H32N2O2/c1-2-3-4-26-13-20-34-30(21-26)23-33(29-16-18-31(19-17-29)37(38)39)35(36-34)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/bpuiyrkzjgnmfy-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C35H32N2O2/c1-2-3-4-26-13-20-34-30(21-26)23-33(29-16-18-31(19-17-29)37(38)39)35(36-34)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/bpuiyrkzjgnmfy-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C35H32N2O2/c1-2-3-4-26-13-20-34-30(21-26)23-33(29-16-18-31(19-17-29)37(38)39)35(36-34)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/bpuiyrkzjgnmfy-uhfffaoysa-n.1
title: (rac)-2-(1,4(1,4)-dibenzenacyclohexaphane-12-yl)-6-butyl-3-(4-nitrophenyl)quinoline
title: InChI=1S/C35H32N2O2/c1-2-3-4-26-13-20-34-30(21-26)23-33(29-16-18-31(19-17-29)37(38)39)35(36-34)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/C35H32N2O2/c1-2-3-4-26-13-20-34-30(21-26)23-33(29-16-18-31(19-17-29)37(38)39)35(36-34)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)[N+](=O)[O-], 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-40852

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 159.1 - 163.8 (°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: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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C 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/bpuiyrkzjgnmfy-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C35H32N2O2/c1-2-3-4-26-13-20-34-30(21-26)23-33(29-16-18-31(19-17-29)37(38)39)35(36-34)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: 10.15468/dl.nxknhq
title: Occurrence Download

description: A dataset listing the 1 species recorded in GBIF matching the query:
{
 "and" : [
 "Country is Greenland",
 "VerbatimScientificName is Alexandrium tamarense"
 ]
}

 The dataset's 1 records were derived from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0026388-240506114902167/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/ztyggdywdpkphr-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (N-(benzhydrylideneamino)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-amine)
title: InChI=1S/C29H26N2/c1-3-7-26(8-4-1)29(27-9-5-2-6-10-27)31-30-28-21-24-16-15-22-11-13-23(14-12-22)17-19-25(28)20-18-24/h1-14,18,20-21,30H,15-17,19H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ztyggdywdpkphr-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (N-(benzhydrylideneamino)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-amine)
title: InChI=1S/C29H26N2/c1-3-7-26(8-4-1)29(27-9-5-2-6-10-27)31-30-28-21-24-16-15-22-11-13-23(14-12-22)17-19-25(28)20-18-24/h1-14,18,20-21,30H,15-17,19H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ztyggdywdpkphr-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (N-(benzhydrylideneamino)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-amine)
title: InChI=1S/C29H26N2/c1-3-7-26(8-4-1)29(27-9-5-2-6-10-27)31-30-28-21-24-16-15-22-11-13-23(14-12-22)17-19-25(28)20-18-24/h1-14,18,20-21,30H,15-17,19H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/ztyggdywdpkphr-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (N-(benzhydrylideneamino)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-amine)
title: InChI=1S/C29H26N2/c1-3-7-26(8-4-1)29(27-9-5-2-6-10-27)31-30-28-21-24-16-15-22-11-13-23(14-12-22)17-19-25(28)20-18-24/h1-14,18,20-21,30H,15-17,19H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ztyggdywdpkphr-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (N-(benzhydrylideneamino)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-amine)
title: InChI=1S/C29H26N2/c1-3-7-26(8-4-1)29(27-9-5-2-6-10-27)31-30-28-21-24-16-15-22-11-13-23(14-12-22)17-19-25(28)20-18-24/h1-14,18,20-21,30H,15-17,19H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/ztyggdywdpkphr-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) (N-(benzhydrylideneamino)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-amine)
title: InChI=1S/C29H26N2/c1-3-7-26(8-4-1)29(27-9-5-2-6-10-27)31-30-28-21-24-16-15-22-11-13-23(14-12-22)17-19-25(28)20-18-24/h1-14,18,20-21,30H,15-17,19H2

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/ztyggdywdpkphr-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) (N-(benzhydrylideneamino)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-amine)
title: InChI=1S/C29H26N2/c1-3-7-26(8-4-1)29(27-9-5-2-6-10-27)31-30-28-21-24-16-15-22-11-13-23(14-12-22)17-19-25(28)20-18-24/h1-14,18,20-21,30H,15-17,19H2

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/ztyggdywdpkphr-uhfffaoysa-n.1
title: (rac)-N-([2.2]paracyclophanyl)benzophenone hydrazone
title: InChI=1S/C29H26N2/c1-3-7-26(8-4-1)29(27-9-5-2-6-10-27)31-30-28-21-24-16-15-22-11-13-23(14-12-22)17-19-25(28)20-18-24/h1-14,18,20-21,30H,15-17,19H2

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/C29H26N2/c1-3-7-26(8-4-1)29(27-9-5-2-6-10-27)31-30-28-21-24-16-15-22-11-13-23(14-12-22)17-19-25(28)20-18-24/h1-14,18,20-21,30H,15-17,19H2, and canonical SMILES descriptor[cheminf_000007]: c1ccc(cc1)C(=NNc1cc2ccc1CCc1ccc(CC2)cc1)c1ccccc1, and by the IUPAC name[cheminf_000107]: N-(benzhydrylideneamino)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-amine.
 
 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-40008

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 157.7 - 170.0 (°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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 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/ztyggdywdpkphr-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (N-(benzhydrylideneamino)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-amine)
title: InChI=1S/C29H26N2/c1-3-7-26(8-4-1)29(27-9-5-2-6-10-27)31-30-28-21-24-16-15-22-11-13-23(14-12-22)17-19-25(28)20-18-24/h1-14,18,20-21,30H,15-17,19H2

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

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

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/pjhrzwmflobjcn-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C33H28ClN/c1-21-17-22(2)29-20-31(27-13-15-28(34)16-14-27)33(35-32(29)18-21)30-19-25-8-7-23-3-5-24(6-4-23)9-11-26(30)12-10-25/h3-6,10,12-20H,7-9,11H2,1-2H3

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

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

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

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

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

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/c1-21-17-22(2)29-20-31(27-13-15-28(34)16-14-27)33(35-32(29)18-21)30-19-25-8-7-23-3-5-24(6-4-23)9-11-26(30)12-10-25/h3-6,10,12-20H,7-9,11H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: Clc1ccc(cc1)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-40084

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 134.0 - 142.8 (°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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C 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/pjhrzwmflobjcn-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C33H28ClN/c1-21-17-22(2)29-20-31(27-13-15-28(34)16-14-27)33(35-32(29)18-21)30-19-25-8-7-23-3-5-24(6-4-23)9-11-26(30)12-10-25/h3-6,10,12-20H,7-9,11H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/syisjnatsqwoev-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
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 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/syisjnatsqwoev-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
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 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/syisjnatsqwoev-uhfffaoysa-n/chmo0000596
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/chmo0000599
title: correlation spectroscopy (COSY) ()
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 correlation spectroscopy (COSY)
DOI: 10.14272/syisjnatsqwoev-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
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 heteronuclear single quantum coherence (HSQC)