cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/sjazzqltkbydhn-uhfffaoysa-n.1
title: 6-chloro-1H-quinoxalin-2-one
title: InChI=1S/C8H5ClN2O/c9-5-1-2-6-7(3-5)10-4-8(12)11-6/h1-4H,(H,11,12)

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/C8H5ClN2O/c9-5-1-2-6-7(3-5)10-4-8(12)11-6/h1-4H,(H,11,12), and canonical SMILES descriptor[cheminf_000007]: Clc1ccc2c(c1)ncc(=O)[nH]2, and by the IUPAC name[cheminf_000107]: 6-chloro-1H-quinoxalin-2-one.
 
 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-33586

 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)
 
 BFO:0000015 | process
 
 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/sjazzqltkbydhn-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (6-chloro-1H-quinoxalin-2-one)
title: InChI=1S/C8H5ClN2O/c9-5-1-2-6-7(3-5)10-4-8(12)11-6/h1-4H,(H,11,12)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/vkwswtlsgbaroo-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C30H30N4/c1-29(2,3)27-25(31-21-11-7-9-13-23(21)33-27)19-15-17-20(18-16-19)26-28(30(4,5)6)34-24-14-10-8-12-22(24)32-26/h7-18H,1-6H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/vkwswtlsgbaroo-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C30H30N4/c1-29(2,3)27-25(31-21-11-7-9-13-23(21)33-27)19-15-17-20(18-16-19)26-28(30(4,5)6)34-24-14-10-8-12-22(24)32-26/h7-18H,1-6H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/vkwswtlsgbaroo-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C30H30N4/c1-29(2,3)27-25(31-21-11-7-9-13-23(21)33-27)19-15-17-20(18-16-19)26-28(30(4,5)6)34-24-14-10-8-12-22(24)32-26/h7-18H,1-6H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/vkwswtlsgbaroo-uhfffaoysa-n/chmo0001075
title: elemental analysis (EA) ()
title: InChI=1S/C30H30N4/c1-29(2,3)27-25(31-21-11-7-9-13-23(21)33-27)19-15-17-20(18-16-19)26-28(30(4,5)6)34-24-14-10-8-12-22(24)32-26/h7-18H,1-6H3

description: dataset for elemental analysis (EA)
DOI: 10.14272/vkwswtlsgbaroo-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C30H30N4/c1-29(2,3)27-25(31-21-11-7-9-13-23(21)33-27)19-15-17-20(18-16-19)26-28(30(4,5)6)34-24-14-10-8-12-22(24)32-26/h7-18H,1-6H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.15468/dl.eetrr5
title: Occurrence Download

description: A dataset containing 5383 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Galerucella nymphaeae (Linnaeus, 1758)",
 "HasGeospatialIssue is false",
 "HasCoordinate is true"
 ]
}

 The dataset includes 5383 records from 198 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0011163-250310093411724/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/vkwswtlsgbaroo-uhfffaoysa-n.1
title: 1,4-bis(3-(tert-butyl)quinoxalin-2-yl)benzene
title: InChI=1S/C30H30N4/c1-29(2,3)27-25(31-21-11-7-9-13-23(21)33-27)19-15-17-20(18-16-19)26-28(30(4,5)6)34-24-14-10-8-12-22(24)32-26/h7-18H,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/C30H30N4/c1-29(2,3)27-25(31-21-11-7-9-13-23(21)33-27)19-15-17-20(18-16-19)26-28(30(4,5)6)34-24-14-10-8-12-22(24)32-26/h7-18H,1-6H3, and canonical SMILES descriptor[cheminf_000007]: CC(c1nc2ccccc2nc1c1ccc(cc1)c1nc2ccccc2nc1C(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-32600

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 280.0 - 283.1 (°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:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0001075 | elemental analysis (EA)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 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/vkwswtlsgbaroo-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C30H30N4/c1-29(2,3)27-25(31-21-11-7-9-13-23(21)33-27)19-15-17-20(18-16-19)26-28(30(4,5)6)34-24-14-10-8-12-22(24)32-26/h7-18H,1-6H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/kfnatyuqwuqidp-uhfffaoysa-n.1
title: methyl 4-(6,7-diazido-3-(trifluoromethyl)quinoxalin-2-yl)benzoate
title: InChI=1S/C17H9F3N8O2/c1-30-16(29)9-4-2-8(3-5-9)14-15(17(18,19)20)24-11-7-13(26-28-22)12(25-27-21)6-10(11)23-14/h2-7H,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/C17H9F3N8O2/c1-30-16(29)9-4-2-8(3-5-9)14-15(17(18,19)20)24-11-7-13(26-28-22)12(25-27-21)6-10(11)23-14/h2-7H,1H3, and canonical SMILES descriptor[cheminf_000007]: [N-]=[N+]=Nc1cc2nc(c3ccc(cc3)C(=O)OC)c(nc2cc1N=[N+]=[N-])C(F)(F)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-32334

 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:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 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/kfnatyuqwuqidp-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C17H9F3N8O2/c1-30-16(29)9-4-2-8(3-5-9)14-15(17(18,19)20)24-11-7-13(26-28-22)12(25-27-21)6-10(11)23-14/h2-7H,1H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/kfnatyuqwuqidp-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H9F3N8O2/c1-30-16(29)9-4-2-8(3-5-9)14-15(17(18,19)20)24-11-7-13(26-28-22)12(25-27-21)6-10(11)23-14/h2-7H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/kfnatyuqwuqidp-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H9F3N8O2/c1-30-16(29)9-4-2-8(3-5-9)14-15(17(18,19)20)24-11-7-13(26-28-22)12(25-27-21)6-10(11)23-14/h2-7H,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/kfnatyuqwuqidp-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C17H9F3N8O2/c1-30-16(29)9-4-2-8(3-5-9)14-15(17(18,19)20)24-11-7-13(26-28-22)12(25-27-21)6-10(11)23-14/h2-7H,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/kfnatyuqwuqidp-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C17H9F3N8O2/c1-30-16(29)9-4-2-8(3-5-9)14-15(17(18,19)20)24-11-7-13(26-28-22)12(25-27-21)6-10(11)23-14/h2-7H,1H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/kfnatyuqwuqidp-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C17H9F3N8O2/c1-30-16(29)9-4-2-8(3-5-9)14-15(17(18,19)20)24-11-7-13(26-28-22)12(25-27-21)6-10(11)23-14/h2-7H,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/fdywniuhhhtqcd-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C50H37N7/c1-2-3-12-35-32-55(54-53-35)50-31-51-44-29-42(33-21-25-36(26-22-33)56-46-17-8-4-13-38(46)39-14-5-9-18-47(39)56)43(30-45(44)52-50)34-23-27-37(28-24-34)57-48-19-10-6-15-40(48)41-16-7-11-20-49(41)57/h4-11,13-32H,2-3,12H2,1H3

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/fdywniuhhhtqcd-uhfffaoysa-n/chmo0000292.1
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C50H37N7/c1-2-3-12-35-32-55(54-53-35)50-31-51-44-29-42(33-21-25-36(26-22-33)56-46-17-8-4-13-38(46)39-14-5-9-18-47(39)56)43(30-45(44)52-50)34-23-27-37(28-24-34)57-48-19-10-6-15-40(48)41-16-7-11-20-49(41)57/h4-11,13-32H,2-3,12H2,1H3

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/fdywniuhhhtqcd-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C50H37N7/c1-2-3-12-35-32-55(54-53-35)50-31-51-44-29-42(33-21-25-36(26-22-33)56-46-17-8-4-13-38(46)39-14-5-9-18-47(39)56)43(30-45(44)52-50)34-23-27-37(28-24-34)57-48-19-10-6-15-40(48)41-16-7-11-20-49(41)57/h4-11,13-32H,2-3,12H2,1H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/fdywniuhhhtqcd-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C50H37N7/c1-2-3-12-35-32-55(54-53-35)50-31-51-44-29-42(33-21-25-36(26-22-33)56-46-17-8-4-13-38(46)39-14-5-9-18-47(39)56)43(30-45(44)52-50)34-23-27-37(28-24-34)57-48-19-10-6-15-40(48)41-16-7-11-20-49(41)57/h4-11,13-32H,2-3,12H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/fdywniuhhhtqcd-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C50H37N7/c1-2-3-12-35-32-55(54-53-35)50-31-51-44-29-42(33-21-25-36(26-22-33)56-46-17-8-4-13-38(46)39-14-5-9-18-47(39)56)43(30-45(44)52-50)34-23-27-37(28-24-34)57-48-19-10-6-15-40(48)41-16-7-11-20-49(41)57/h4-11,13-32H,2-3,12H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/fdywniuhhhtqcd-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C50H37N7/c1-2-3-12-35-32-55(54-53-35)50-31-51-44-29-42(33-21-25-36(26-22-33)56-46-17-8-4-13-38(46)39-14-5-9-18-47(39)56)43(30-45(44)52-50)34-23-27-37(28-24-34)57-48-19-10-6-15-40(48)41-16-7-11-20-49(41)57/h4-11,13-32H,2-3,12H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/fdywniuhhhtqcd-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C50H37N7/c1-2-3-12-35-32-55(54-53-35)50-31-51-44-29-42(33-21-25-36(26-22-33)56-46-17-8-4-13-38(46)39-14-5-9-18-47(39)56)43(30-45(44)52-50)34-23-27-37(28-24-34)57-48-19-10-6-15-40(48)41-16-7-11-20-49(41)57/h4-11,13-32H,2-3,12H2,1H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/fdywniuhhhtqcd-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C50H37N7/c1-2-3-12-35-32-55(54-53-35)50-31-51-44-29-42(33-21-25-36(26-22-33)56-46-17-8-4-13-38(46)39-14-5-9-18-47(39)56)43(30-45(44)52-50)34-23-27-37(28-24-34)57-48-19-10-6-15-40(48)41-16-7-11-20-49(41)57/h4-11,13-32H,2-3,12H2,1H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/fdywniuhhhtqcd-uhfffaoysa-n/chmo0002522
title: excitation--emission matrix fluorescence spectroscopy (EEM) ()
title: InChI=1S/C50H37N7/c1-2-3-12-35-32-55(54-53-35)50-31-51-44-29-42(33-21-25-36(26-22-33)56-46-17-8-4-13-38(46)39-14-5-9-18-47(39)56)43(30-45(44)52-50)34-23-27-37(28-24-34)57-48-19-10-6-15-40(48)41-16-7-11-20-49(41)57/h4-11,13-32H,2-3,12H2,1H3

description: dataset for excitation--emission matrix fluorescence spectroscopy (EEM)
DOI: 10.14272/fdywniuhhhtqcd-uhfffaoysa-n.1
title: 9,9'-((2-(4-butyl-1H-1,2,3-triazol-1-yl)quinoxaline-6,7-diyl)bis(4,1-phenylene))bis(9H-carbazole)
title: InChI=1S/C50H37N7/c1-2-3-12-35-32-55(54-53-35)50-31-51-44-29-42(33-21-25-36(26-22-33)56-46-17-8-4-13-38(46)39-14-5-9-18-47(39)56)43(30-45(44)52-50)34-23-27-37(28-24-34)57-48-19-10-6-15-40(48)41-16-7-11-20-49(41)57/h4-11,13-32H,2-3,12H2,1H3

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/C50H37N7/c1-2-3-12-35-32-55(54-53-35)50-31-51-44-29-42(33-21-25-36(26-22-33)56-46-17-8-4-13-38(46)39-14-5-9-18-47(39)56)43(30-45(44)52-50)34-23-27-37(28-24-34)57-48-19-10-6-15-40(48)41-16-7-11-20-49(41)57/h4-11,13-32H,2-3,12H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CCCCc1nnn(c1)c1cnc2c(n1)cc(c(c2)c1ccc(cc1)n1c2ccccc2c2c1cccc2)c1ccc(cc1)n1c2ccccc2c2c1cccc2, 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-32821

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 260.2 - 274.7 (°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:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 CHMO:0002522 | excitation--emission matrix fluorescence spectroscopy (EEM)
 
 CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 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/fdywniuhhhtqcd-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C50H37N7/c1-2-3-12-35-32-55(54-53-35)50-31-51-44-29-42(33-21-25-36(26-22-33)56-46-17-8-4-13-38(46)39-14-5-9-18-47(39)56)43(30-45(44)52-50)34-23-27-37(28-24-34)57-48-19-10-6-15-40(48)41-16-7-11-20-49(41)57/h4-11,13-32H,2-3,12H2,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/dlrkwdxnogelbd-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C44H27ClN4/c45-44-27-46-38-25-36(28-17-21-30(22-18-28)48-40-13-5-1-9-32(40)33-10-2-6-14-41(33)48)37(26-39(38)47-44)29-19-23-31(24-20-29)49-42-15-7-3-11-34(42)35-12-4-8-16-43(35)49/h1-27H

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/dlrkwdxnogelbd-uhfffaoysa-n/chmo0000292.1
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C44H27ClN4/c45-44-27-46-38-25-36(28-17-21-30(22-18-28)48-40-13-5-1-9-32(40)33-10-2-6-14-41(33)48)37(26-39(38)47-44)29-19-23-31(24-20-29)49-42-15-7-3-11-34(42)35-12-4-8-16-43(35)49/h1-27H

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/dlrkwdxnogelbd-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C44H27ClN4/c45-44-27-46-38-25-36(28-17-21-30(22-18-28)48-40-13-5-1-9-32(40)33-10-2-6-14-41(33)48)37(26-39(38)47-44)29-19-23-31(24-20-29)49-42-15-7-3-11-34(42)35-12-4-8-16-43(35)49/h1-27H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/dlrkwdxnogelbd-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C44H27ClN4/c45-44-27-46-38-25-36(28-17-21-30(22-18-28)48-40-13-5-1-9-32(40)33-10-2-6-14-41(33)48)37(26-39(38)47-44)29-19-23-31(24-20-29)49-42-15-7-3-11-34(42)35-12-4-8-16-43(35)49/h1-27H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/dlrkwdxnogelbd-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C44H27ClN4/c45-44-27-46-38-25-36(28-17-21-30(22-18-28)48-40-13-5-1-9-32(40)33-10-2-6-14-41(33)48)37(26-39(38)47-44)29-19-23-31(24-20-29)49-42-15-7-3-11-34(42)35-12-4-8-16-43(35)49/h1-27H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/dlrkwdxnogelbd-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C44H27ClN4/c45-44-27-46-38-25-36(28-17-21-30(22-18-28)48-40-13-5-1-9-32(40)33-10-2-6-14-41(33)48)37(26-39(38)47-44)29-19-23-31(24-20-29)49-42-15-7-3-11-34(42)35-12-4-8-16-43(35)49/h1-27H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/dlrkwdxnogelbd-uhfffaoysa-n.1
title: 9,9'-((2-chloroquinoxaline-6,7-diyl)bis(4,1-phenylene))bis(9H-carbazole)
title: InChI=1S/C44H27ClN4/c45-44-27-46-38-25-36(28-17-21-30(22-18-28)48-40-13-5-1-9-32(40)33-10-2-6-14-41(33)48)37(26-39(38)47-44)29-19-23-31(24-20-29)49-42-15-7-3-11-34(42)35-12-4-8-16-43(35)49/h1-27H

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/C44H27ClN4/c45-44-27-46-38-25-36(28-17-21-30(22-18-28)48-40-13-5-1-9-32(40)33-10-2-6-14-41(33)48)37(26-39(38)47-44)29-19-23-31(24-20-29)49-42-15-7-3-11-34(42)35-12-4-8-16-43(35)49/h1-27H, and canonical SMILES descriptor[cheminf_000007]: Clc1cnc2c(n1)cc(c(c2)c1ccc(cc1)n1c2ccccc2c2c1cccc2)c1ccc(cc1)n1c2ccccc2c2c1cccc2, 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-32708

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 299.6 - 313.9 (°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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 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/dlrkwdxnogelbd-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C44H27ClN4/c45-44-27-46-38-25-36(28-17-21-30(22-18-28)48-40-13-5-1-9-32(40)33-10-2-6-14-41(33)48)37(26-39(38)47-44)29-19-23-31(24-20-29)49-42-15-7-3-11-34(42)35-12-4-8-16-43(35)49/h1-27H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ldxfvrhoyyugka-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C44H28N4/c1-5-13-41-33(9-1)34-10-2-6-14-42(34)47(41)31-21-17-29(18-22-31)37-27-39-40(46-26-25-45-39)28-38(37)30-19-23-32(24-20-30)48-43-15-7-3-11-35(43)36-12-4-8-16-44(36)48/h1-28H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ldxfvrhoyyugka-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C44H28N4/c1-5-13-41-33(9-1)34-10-2-6-14-42(34)47(41)31-21-17-29(18-22-31)37-27-39-40(46-26-25-45-39)28-38(37)30-19-23-32(24-20-30)48-43-15-7-3-11-35(43)36-12-4-8-16-44(36)48/h1-28H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)