cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/slagdkqqjnrgfk-uhfffaoysa-n.1
title: 9,9'-((2-chloroquinoxaline-6,7-diyl)bis(4,1-phenylene))bis(3,6-di-tert-butyl-9H-carbazole)
title: InChI=1S/C60H59ClN4/c1-57(2,3)38-17-25-52-46(29-38)47-30-39(58(4,5)6)18-26-53(47)64(52)42-21-13-36(14-22-42)44-33-50-51(63-56(61)35-62-50)34-45(44)37-15-23-43(24-16-37)65-54-27-19-40(59(7,8)9)31-48(54)49-32-41(60(10,11)12)20-28-55(49)65/h13-35H,1-12H3

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/C60H59ClN4/c1-57(2,3)38-17-25-52-46(29-38)47-30-39(58(4,5)6)18-26-53(47)64(52)42-21-13-36(14-22-42)44-33-50-51(63-56(61)35-62-50)34-45(44)37-15-23-43(24-16-37)65-54-27-19-40(59(7,8)9)31-48(54)49-32-41(60(10,11)12)20-28-55(49)65/h13-35H,1-12H3, and canonical SMILES descriptor[cheminf_000007]: Clc1cnc2c(n1)cc(c(c2)c1ccc(cc1)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)c1ccc(cc1)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(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]:
 
 ClC(Cl)Cl
 
 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-33243

 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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 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/slagdkqqjnrgfk-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C60H59ClN4/c1-57(2,3)38-17-25-52-46(29-38)47-30-39(58(4,5)6)18-26-53(47)64(52)42-21-13-36(14-22-42)44-33-50-51(63-56(61)35-62-50)34-45(44)37-15-23-43(24-16-37)65-54-27-19-40(59(7,8)9)31-48(54)49-32-41(60(10,11)12)20-28-55(49)65/h13-35H,1-12H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/mzhbukusizfbiq-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C46H40N6/c1-45(2,3)32-19-23-40-37(25-32)38-26-33(46(4,5)6)20-24-41(38)51(40)34-21-17-31(18-22-34)43-44-48-49-50-52(44)42-28-36(30-15-11-8-12-16-30)35(27-39(42)47-43)29-13-9-7-10-14-29/h7-28H,1-6H3

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/mzhbukusizfbiq-uhfffaoysa-n/chmo0000292.1
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C46H40N6/c1-45(2,3)32-19-23-40-37(25-32)38-26-33(46(4,5)6)20-24-41(38)51(40)34-21-17-31(18-22-34)43-44-48-49-50-52(44)42-28-36(30-15-11-8-12-16-30)35(27-39(42)47-43)29-13-9-7-10-14-29/h7-28H,1-6H3

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/mzhbukusizfbiq-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C46H40N6/c1-45(2,3)32-19-23-40-37(25-32)38-26-33(46(4,5)6)20-24-41(38)51(40)34-21-17-31(18-22-34)43-44-48-49-50-52(44)42-28-36(30-15-11-8-12-16-30)35(27-39(42)47-43)29-13-9-7-10-14-29/h7-28H,1-6H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/mzhbukusizfbiq-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C46H40N6/c1-45(2,3)32-19-23-40-37(25-32)38-26-33(46(4,5)6)20-24-41(38)51(40)34-21-17-31(18-22-34)43-44-48-49-50-52(44)42-28-36(30-15-11-8-12-16-30)35(27-39(42)47-43)29-13-9-7-10-14-29/h7-28H,1-6H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/mzhbukusizfbiq-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C46H40N6/c1-45(2,3)32-19-23-40-37(25-32)38-26-33(46(4,5)6)20-24-41(38)51(40)34-21-17-31(18-22-34)43-44-48-49-50-52(44)42-28-36(30-15-11-8-12-16-30)35(27-39(42)47-43)29-13-9-7-10-14-29/h7-28H,1-6H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/mzhbukusizfbiq-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C46H40N6/c1-45(2,3)32-19-23-40-37(25-32)38-26-33(46(4,5)6)20-24-41(38)51(40)34-21-17-31(18-22-34)43-44-48-49-50-52(44)42-28-36(30-15-11-8-12-16-30)35(27-39(42)47-43)29-13-9-7-10-14-29/h7-28H,1-6H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/mzhbukusizfbiq-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C46H40N6/c1-45(2,3)32-19-23-40-37(25-32)38-26-33(46(4,5)6)20-24-41(38)51(40)34-21-17-31(18-22-34)43-44-48-49-50-52(44)42-28-36(30-15-11-8-12-16-30)35(27-39(42)47-43)29-13-9-7-10-14-29/h7-28H,1-6H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/mzhbukusizfbiq-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C46H40N6/c1-45(2,3)32-19-23-40-37(25-32)38-26-33(46(4,5)6)20-24-41(38)51(40)34-21-17-31(18-22-34)43-44-48-49-50-52(44)42-28-36(30-15-11-8-12-16-30)35(27-39(42)47-43)29-13-9-7-10-14-29/h7-28H,1-6H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/mzhbukusizfbiq-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C46H40N6/c1-45(2,3)32-19-23-40-37(25-32)38-26-33(46(4,5)6)20-24-41(38)51(40)34-21-17-31(18-22-34)43-44-48-49-50-52(44)42-28-36(30-15-11-8-12-16-30)35(27-39(42)47-43)29-13-9-7-10-14-29/h7-28H,1-6H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/mzhbukusizfbiq-uhfffaoysa-n/chmo0002522
title: excitation--emission matrix fluorescence spectroscopy (EEM) ()
title: InChI=1S/C46H40N6/c1-45(2,3)32-19-23-40-37(25-32)38-26-33(46(4,5)6)20-24-41(38)51(40)34-21-17-31(18-22-34)43-44-48-49-50-52(44)42-28-36(30-15-11-8-12-16-30)35(27-39(42)47-43)29-13-9-7-10-14-29/h7-28H,1-6H3

description: dataset for excitation--emission matrix fluorescence spectroscopy (EEM)
DOI: 10.14272/mzhbukusizfbiq-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C46H40N6/c1-45(2,3)32-19-23-40-37(25-32)38-26-33(46(4,5)6)20-24-41(38)51(40)34-21-17-31(18-22-34)43-44-48-49-50-52(44)42-28-36(30-15-11-8-12-16-30)35(27-39(42)47-43)29-13-9-7-10-14-29/h7-28H,1-6H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/mzhbukusizfbiq-uhfffaoysa-n.1
title: 4-(4-(3,6-di-tert-butyl-9H-carbazol-9-yl)phenyl)-7,8-diphenyltetrazolo[1,5-a]quinoxaline
title: InChI=1S/C46H40N6/c1-45(2,3)32-19-23-40-37(25-32)38-26-33(46(4,5)6)20-24-41(38)51(40)34-21-17-31(18-22-34)43-44-48-49-50-52(44)42-28-36(30-15-11-8-12-16-30)35(27-39(42)47-43)29-13-9-7-10-14-29/h7-28H,1-6H3

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/C46H40N6/c1-45(2,3)32-19-23-40-37(25-32)38-26-33(46(4,5)6)20-24-41(38)51(40)34-21-17-31(18-22-34)43-44-48-49-50-52(44)42-28-36(30-15-11-8-12-16-30)35(27-39(42)47-43)29-13-9-7-10-14-29/h7-28H,1-6H3, and canonical SMILES descriptor[cheminf_000007]: CC(c1ccc2c(c1)c1cc(ccc1n2c1ccc(cc1)c1nc2cc(c3ccccc3)c(cc2n2c1nnn2)c1ccccc1)C(C)(C)C)(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-33018

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 204.4 - 212.2 (°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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 CHMO:0002522 | excitation--emission matrix fluorescence spectroscopy (EEM)
 
 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/mzhbukusizfbiq-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C46H40N6/c1-45(2,3)32-19-23-40-37(25-32)38-26-33(46(4,5)6)20-24-41(38)51(40)34-21-17-31(18-22-34)43-44-48-49-50-52(44)42-28-36(30-15-11-8-12-16-30)35(27-39(42)47-43)29-13-9-7-10-14-29/h7-28H,1-6H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.17608/k6.auckland.28603691
title: Fibre orientations

description: <b>Fibre orientations</b><b>General information</b>The fibres were extracted from the micro-computed tomography data using structure tensors. They can be viewed with Cmgui using the .com files. The path for the <b>set dir</b> command in the .com files needs to be changed before visualising the fibres. The fibres were coloured based on the angle relative to the centreline of the uterine horns.<b>Contents</b>There is one folder for each stage of the estrus cycle which contains the fibres for one rat. The binary folder contains the .exnode and .exelem files that are used by Cmgui. The .com files contains the commands to visualise the fibres.
DOI: 10.14272/gjmvsomtqnktig-uhfffaoysa-n.1
title: 4-butyltetrazolo[1,5-a]quinoxaline
title: InChI=1S/C12H13N5/c1-2-3-6-10-12-14-15-16-17(12)11-8-5-4-7-9(11)13-10/h4-5,7-8H,2-3,6H2,1H3

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/C12H13N5/c1-2-3-6-10-12-14-15-16-17(12)11-8-5-4-7-9(11)13-10/h4-5,7-8H,2-3,6H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CCCCc1nc2ccccc2n2c1nnn2, 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-33031

 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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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/gjmvsomtqnktig-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C12H13N5/c1-2-3-6-10-12-14-15-16-17(12)11-8-5-4-7-9(11)13-10/h4-5,7-8H,2-3,6H2,1H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/gjmvsomtqnktig-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H13N5/c1-2-3-6-10-12-14-15-16-17(12)11-8-5-4-7-9(11)13-10/h4-5,7-8H,2-3,6H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/gjmvsomtqnktig-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H13N5/c1-2-3-6-10-12-14-15-16-17(12)11-8-5-4-7-9(11)13-10/h4-5,7-8H,2-3,6H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/gjmvsomtqnktig-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C12H13N5/c1-2-3-6-10-12-14-15-16-17(12)11-8-5-4-7-9(11)13-10/h4-5,7-8H,2-3,6H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/gjmvsomtqnktig-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C12H13N5/c1-2-3-6-10-12-14-15-16-17(12)11-8-5-4-7-9(11)13-10/h4-5,7-8H,2-3,6H2,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/atswysblruhskj-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C36H38N4/c1-21-17-23(32-34(37)39-29-12-10-9-11-28(29)38-32)18-22(2)33(21)40-30-15-13-24(35(3,4)5)19-26(30)27-20-25(36(6,7)8)14-16-31(27)40/h9-20H,1-8H3,(H2,37,39)

description: dataset for mass spectrometry (MS)
DOI: 10.14272/atswysblruhskj-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C36H38N4/c1-21-17-23(32-34(37)39-29-12-10-9-11-28(29)38-32)18-22(2)33(21)40-30-15-13-24(35(3,4)5)19-26(30)27-20-25(36(6,7)8)14-16-31(27)40/h9-20H,1-8H3,(H2,37,39)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/atswysblruhskj-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C36H38N4/c1-21-17-23(32-34(37)39-29-12-10-9-11-28(29)38-32)18-22(2)33(21)40-30-15-13-24(35(3,4)5)19-26(30)27-20-25(36(6,7)8)14-16-31(27)40/h9-20H,1-8H3,(H2,37,39)

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/atswysblruhskj-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C36H38N4/c1-21-17-23(32-34(37)39-29-12-10-9-11-28(29)38-32)18-22(2)33(21)40-30-15-13-24(35(3,4)5)19-26(30)27-20-25(36(6,7)8)14-16-31(27)40/h9-20H,1-8H3,(H2,37,39)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/atswysblruhskj-uhfffaoysa-n.1
title: 3-(4-(3,6-di-tert-butyl-9H-carbazol-9-yl)-3,5-dimethylphenyl)quinoxalin-2-amine
title: InChI=1S/C36H38N4/c1-21-17-23(32-34(37)39-29-12-10-9-11-28(29)38-32)18-22(2)33(21)40-30-15-13-24(35(3,4)5)19-26(30)27-20-25(36(6,7)8)14-16-31(27)40/h9-20H,1-8H3,(H2,37,39)

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/C36H38N4/c1-21-17-23(32-34(37)39-29-12-10-9-11-28(29)38-32)18-22(2)33(21)40-30-15-13-24(35(3,4)5)19-26(30)27-20-25(36(6,7)8)14-16-31(27)40/h9-20H,1-8H3,(H2,37,39), and canonical SMILES descriptor[cheminf_000007]: Cc1cc(cc(c1n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)C)c1nc2ccccc2nc1N, 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-33025

 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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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/atswysblruhskj-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C36H38N4/c1-21-17-23(32-34(37)39-29-12-10-9-11-28(29)38-32)18-22(2)33(21)40-30-15-13-24(35(3,4)5)19-26(30)27-20-25(36(6,7)8)14-16-31(27)40/h9-20H,1-8H3,(H2,37,39)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/spkvpjktauojlh-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C34H34N4/c1-33(2,3)22-13-17-29-25(19-22)26-20-23(34(4,5)6)14-18-30(26)38(29)24-15-11-21(12-16-24)31-32(35)37-28-10-8-7-9-27(28)36-31/h7-20H,1-6H3,(H2,35,37)

description: dataset for mass spectrometry (MS)
DOI: 10.14272/spkvpjktauojlh-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C34H34N4/c1-33(2,3)22-13-17-29-25(19-22)26-20-23(34(4,5)6)14-18-30(26)38(29)24-15-11-21(12-16-24)31-32(35)37-28-10-8-7-9-27(28)36-31/h7-20H,1-6H3,(H2,35,37)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/spkvpjktauojlh-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C34H34N4/c1-33(2,3)22-13-17-29-25(19-22)26-20-23(34(4,5)6)14-18-30(26)38(29)24-15-11-21(12-16-24)31-32(35)37-28-10-8-7-9-27(28)36-31/h7-20H,1-6H3,(H2,35,37)

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/spkvpjktauojlh-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C34H34N4/c1-33(2,3)22-13-17-29-25(19-22)26-20-23(34(4,5)6)14-18-30(26)38(29)24-15-11-21(12-16-24)31-32(35)37-28-10-8-7-9-27(28)36-31/h7-20H,1-6H3,(H2,35,37)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ntscybvtrumjro-uhfffaoysa-n.1
title: 3,6-di-tert-butyl-9-(4-(3-(4-butyl-1H-1,2,3-triazol-1-yl)quinoxalin-2-yl)phenyl)-9H-carbazole
title: InChI=1S/C40H42N6/c1-8-9-12-29-25-45(44-43-29)38-37(41-33-13-10-11-14-34(33)42-38)26-15-19-30(20-16-26)46-35-21-17-27(39(2,3)4)23-31(35)32-24-28(40(5,6)7)18-22-36(32)46/h10-11,13-25H,8-9,12H2,1-7H3

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/C40H42N6/c1-8-9-12-29-25-45(44-43-29)38-37(41-33-13-10-11-14-34(33)42-38)26-15-19-30(20-16-26)46-35-21-17-27(39(2,3)4)23-31(35)32-24-28(40(5,6)7)18-22-36(32)46/h10-11,13-25H,8-9,12H2,1-7H3, and canonical SMILES descriptor[cheminf_000007]: CCCCc1nnn(c1)c1nc2ccccc2nc1c1ccc(cc1)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(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-32665

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 202.5 - 224.1 (°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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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/ntscybvtrumjro-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C40H42N6/c1-8-9-12-29-25-45(44-43-29)38-37(41-33-13-10-11-14-34(33)42-38)26-15-19-30(20-16-26)46-35-21-17-27(39(2,3)4)23-31(35)32-24-28(40(5,6)7)18-22-36(32)46/h10-11,13-25H,8-9,12H2,1-7H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/ntscybvtrumjro-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C40H42N6/c1-8-9-12-29-25-45(44-43-29)38-37(41-33-13-10-11-14-34(33)42-38)26-15-19-30(20-16-26)46-35-21-17-27(39(2,3)4)23-31(35)32-24-28(40(5,6)7)18-22-36(32)46/h10-11,13-25H,8-9,12H2,1-7H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ntscybvtrumjro-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C40H42N6/c1-8-9-12-29-25-45(44-43-29)38-37(41-33-13-10-11-14-34(33)42-38)26-15-19-30(20-16-26)46-35-21-17-27(39(2,3)4)23-31(35)32-24-28(40(5,6)7)18-22-36(32)46/h10-11,13-25H,8-9,12H2,1-7H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)