cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/wwpjczyxezmibx-uhfffaoysa-n.1
title: 3,6-diethynylbenzene-1,2-diamine
title: InChI=1S/C10H8N2/c1-3-7-5-6-8(4-2)10(12)9(7)11/h1-2,5-6H,11-12H2

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/C10H8N2/c1-3-7-5-6-8(4-2)10(12)9(7)11/h1-2,5-6H,11-12H2, and canonical SMILES descriptor[cheminf_000007]: C#Cc1ccc(c(c1N)N)C#C, and by the IUPAC name[cheminf_000107]: 3,6-diethynylbenzene-1,2-diamine.
 
 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-28164

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 112.8 - 119.2 (°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: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/wwpjczyxezmibx-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (3,6-diethynylbenzene-1,2-diamine)
title: InChI=1S/C10H8N2/c1-3-7-5-6-8(4-2)10(12)9(7)11/h1-2,5-6H,11-12H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ldegrypkfiexjo-uhfffaoysa-n.1
title: 1,2-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethane-1,2-dione
title: InChI=1S/C54H56N2O2/c1-51(2,3)35-17-25-45-41(29-35)42-30-36(52(4,5)6)18-26-46(42)55(45)39-21-13-33(14-22-39)49(57)50(58)34-15-23-40(24-16-34)56-47-27-19-37(53(7,8)9)31-43(47)44-32-38(54(10,11)12)20-28-48(44)56/h13-32H,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/C54H56N2O2/c1-51(2,3)35-17-25-45-41(29-35)42-30-36(52(4,5)6)18-26-46(42)55(45)39-21-13-33(14-22-39)49(57)50(58)34-15-23-40(24-16-34)56-47-27-19-37(53(7,8)9)31-43(47)44-32-38(54(10,11)12)20-28-48(44)56/h13-32H,1-12H3, and canonical SMILES descriptor[cheminf_000007]: O=C(C(=O)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]: 1,2-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethane-1,2-dione.
 
 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-27712

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 165.5 - 191.9 (°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: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/ldegrypkfiexjo-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (1,2-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethane-1,2-dione)
title: InChI=1S/C54H56N2O2/c1-51(2,3)35-17-25-45-41(29-35)42-30-36(52(4,5)6)18-26-46(42)55(45)39-21-13-33(14-22-39)49(57)50(58)34-15-23-40(24-16-34)56-47-27-19-37(53(7,8)9)31-43(47)44-32-38(54(10,11)12)20-28-48(44)56/h13-32H,1-12H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/ldegrypkfiexjo-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1,2-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethane-1,2-dione)
title: InChI=1S/C54H56N2O2/c1-51(2,3)35-17-25-45-41(29-35)42-30-36(52(4,5)6)18-26-46(42)55(45)39-21-13-33(14-22-39)49(57)50(58)34-15-23-40(24-16-34)56-47-27-19-37(53(7,8)9)31-43(47)44-32-38(54(10,11)12)20-28-48(44)56/h13-32H,1-12H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ldegrypkfiexjo-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1,2-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethane-1,2-dione)
title: InChI=1S/C54H56N2O2/c1-51(2,3)35-17-25-45-41(29-35)42-30-36(52(4,5)6)18-26-46(42)55(45)39-21-13-33(14-22-39)49(57)50(58)34-15-23-40(24-16-34)56-47-27-19-37(53(7,8)9)31-43(47)44-32-38(54(10,11)12)20-28-48(44)56/h13-32H,1-12H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ldegrypkfiexjo-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (1,2-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethane-1,2-dione)
title: InChI=1S/C54H56N2O2/c1-51(2,3)35-17-25-45-41(29-35)42-30-36(52(4,5)6)18-26-46(42)55(45)39-21-13-33(14-22-39)49(57)50(58)34-15-23-40(24-16-34)56-47-27-19-37(53(7,8)9)31-43(47)44-32-38(54(10,11)12)20-28-48(44)56/h13-32H,1-12H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/ldegrypkfiexjo-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (1,2-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethane-1,2-dione)
title: InChI=1S/C54H56N2O2/c1-51(2,3)35-17-25-45-41(29-35)42-30-36(52(4,5)6)18-26-46(42)55(45)39-21-13-33(14-22-39)49(57)50(58)34-15-23-40(24-16-34)56-47-27-19-37(53(7,8)9)31-43(47)44-32-38(54(10,11)12)20-28-48(44)56/h13-32H,1-12H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/fllzaxdbesgsqz-uhfffaoysa-n.1
title: 6-(4-butyl-1H-1,2,3-triazol-1-yl)quinoxaline
title: InChI=1S/C14H15N5/c1-2-3-4-11-10-19(18-17-11)12-5-6-13-14(9-12)16-8-7-15-13/h5-10H,2-4H2,1H3

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/C14H15N5/c1-2-3-4-11-10-19(18-17-11)12-5-6-13-14(9-12)16-8-7-15-13/h5-10H,2-4H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CCCCc1nnn(c1)c1ccc2c(c1)nccn2, 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-27820

 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/fllzaxdbesgsqz-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C14H15N5/c1-2-3-4-11-10-19(18-17-11)12-5-6-13-14(9-12)16-8-7-15-13/h5-10H,2-4H2,1H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/fllzaxdbesgsqz-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H15N5/c1-2-3-4-11-10-19(18-17-11)12-5-6-13-14(9-12)16-8-7-15-13/h5-10H,2-4H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/fllzaxdbesgsqz-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C14H15N5/c1-2-3-4-11-10-19(18-17-11)12-5-6-13-14(9-12)16-8-7-15-13/h5-10H,2-4H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/fllzaxdbesgsqz-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C14H15N5/c1-2-3-4-11-10-19(18-17-11)12-5-6-13-14(9-12)16-8-7-15-13/h5-10H,2-4H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/fllzaxdbesgsqz-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C14H15N5/c1-2-3-4-11-10-19(18-17-11)12-5-6-13-14(9-12)16-8-7-15-13/h5-10H,2-4H2,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/kcjarguiuviupi-uhfffaoysa-n.1
title: 8-azidotetrazolo[1,5-a]quinoxaline
title: InChI=1S/C8H4N8/c9-13-11-5-1-2-6-7(3-5)16-8(4-10-6)12-14-15-16/h1-4H

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/C8H4N8/c9-13-11-5-1-2-6-7(3-5)16-8(4-10-6)12-14-15-16/h1-4H, and canonical SMILES descriptor[cheminf_000007]: [N-]=[N+]=Nc1ccc2c(c1)n1nnnc1cn2, 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-27670

 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/kcjarguiuviupi-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C8H4N8/c9-13-11-5-1-2-6-7(3-5)16-8(4-10-6)12-14-15-16/h1-4H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/kcjarguiuviupi-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C8H4N8/c9-13-11-5-1-2-6-7(3-5)16-8(4-10-6)12-14-15-16/h1-4H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/kcjarguiuviupi-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C8H4N8/c9-13-11-5-1-2-6-7(3-5)16-8(4-10-6)12-14-15-16/h1-4H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/kcjarguiuviupi-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C8H4N8/c9-13-11-5-1-2-6-7(3-5)16-8(4-10-6)12-14-15-16/h1-4H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/kcjarguiuviupi-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C8H4N8/c9-13-11-5-1-2-6-7(3-5)16-8(4-10-6)12-14-15-16/h1-4H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/bpswddbkdtwgak-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C28H31N7O/c1-4-5-6-7-8-11-16-36-28-27(31-22-12-9-10-13-23(22)32-28)35-18-26(33-34-35)21-14-15-24-25(17-21)30-20(3)19(2)29-24/h9-10,12-15,17-18H,4-8,11,16H2,1-3H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/bpswddbkdtwgak-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C28H31N7O/c1-4-5-6-7-8-11-16-36-28-27(31-22-12-9-10-13-23(22)32-28)35-18-26(33-34-35)21-14-15-24-25(17-21)30-20(3)19(2)29-24/h9-10,12-15,17-18H,4-8,11,16H2,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/bpswddbkdtwgak-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C28H31N7O/c1-4-5-6-7-8-11-16-36-28-27(31-22-12-9-10-13-23(22)32-28)35-18-26(33-34-35)21-14-15-24-25(17-21)30-20(3)19(2)29-24/h9-10,12-15,17-18H,4-8,11,16H2,1-3H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/bpswddbkdtwgak-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C28H31N7O/c1-4-5-6-7-8-11-16-36-28-27(31-22-12-9-10-13-23(22)32-28)35-18-26(33-34-35)21-14-15-24-25(17-21)30-20(3)19(2)29-24/h9-10,12-15,17-18H,4-8,11,16H2,1-3H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/bpswddbkdtwgak-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C28H31N7O/c1-4-5-6-7-8-11-16-36-28-27(31-22-12-9-10-13-23(22)32-28)35-18-26(33-34-35)21-14-15-24-25(17-21)30-20(3)19(2)29-24/h9-10,12-15,17-18H,4-8,11,16H2,1-3H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/bpswddbkdtwgak-uhfffaoysa-n.1
title: 2,3-dimethyl-6-(1-(3-(octyloxy)quinoxalin-2-yl)-1H-1,2,3-triazol-4-yl)quinoxaline
title: InChI=1S/C28H31N7O/c1-4-5-6-7-8-11-16-36-28-27(31-22-12-9-10-13-23(22)32-28)35-18-26(33-34-35)21-14-15-24-25(17-21)30-20(3)19(2)29-24/h9-10,12-15,17-18H,4-8,11,16H2,1-3H3

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/C28H31N7O/c1-4-5-6-7-8-11-16-36-28-27(31-22-12-9-10-13-23(22)32-28)35-18-26(33-34-35)21-14-15-24-25(17-21)30-20(3)19(2)29-24/h9-10,12-15,17-18H,4-8,11,16H2,1-3H3, and canonical SMILES descriptor[cheminf_000007]: CCCCCCCCOc1nc2ccccc2nc1n1nnc(c1)c1ccc2c(c1)nc(c(n2)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-27705

 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:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 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/bpswddbkdtwgak-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C28H31N7O/c1-4-5-6-7-8-11-16-36-28-27(31-22-12-9-10-13-23(22)32-28)35-18-26(33-34-35)21-14-15-24-25(17-21)30-20(3)19(2)29-24/h9-10,12-15,17-18H,4-8,11,16H2,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/qyyyihstnwtnbz-uhfffaoysa-n.2
title: 1-N,1-N-diethyl-4-N-quinoxalin-2-ylpentane-1,4-diamine
title: InChI=1S/C17H26N4/c1-4-21(5-2)12-8-9-14(3)19-17-13-18-15-10-6-7-11-16(15)20-17/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(H,19,20)

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/C17H26N4/c1-4-21(5-2)12-8-9-14(3)19-17-13-18-15-10-6-7-11-16(15)20-17/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(H,19,20), and canonical SMILES descriptor[cheminf_000007]: CCN(CCCC(Nc1cnc2c(n1)cccc2)C)CC, and by the IUPAC name[cheminf_000107]: 1-N,1-N-diethyl-4-N-quinoxalin-2-ylpentane-1,4-diamine.
 
 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-27674

 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)
 
 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/qyyyihstnwtnbz-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1-N,1-N-diethyl-4-N-quinoxalin-2-ylpentane-1,4-diamine)
title: InChI=1S/C17H26N4/c1-4-21(5-2)12-8-9-14(3)19-17-13-18-15-10-6-7-11-16(15)20-17/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(H,19,20)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/sosrjcpcpziihv-uhfffaoysa-n.1
title: 2-bromo-6,7-difluoro-3-(trifluoromethyl)quinoxaline
title: InChI=1S/C9H2BrF5N2/c10-8-7(9(13,14)15)16-5-1-3(11)4(12)2-6(5)17-8/h1-2H

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/C9H2BrF5N2/c10-8-7(9(13,14)15)16-5-1-3(11)4(12)2-6(5)17-8/h1-2H, and canonical SMILES descriptor[cheminf_000007]: Fc1cc2nc(Br)c(nc2cc1F)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-27720

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 97.9 - 98.7 (°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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/sosrjcpcpziihv-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C9H2BrF5N2/c10-8-7(9(13,14)15)16-5-1-3(11)4(12)2-6(5)17-8/h1-2H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/sosrjcpcpziihv-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C9H2BrF5N2/c10-8-7(9(13,14)15)16-5-1-3(11)4(12)2-6(5)17-8/h1-2H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/sosrjcpcpziihv-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C9H2BrF5N2/c10-8-7(9(13,14)15)16-5-1-3(11)4(12)2-6(5)17-8/h1-2H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/sosrjcpcpziihv-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C9H2BrF5N2/c10-8-7(9(13,14)15)16-5-1-3(11)4(12)2-6(5)17-8/h1-2H

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)