cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/pziuaifvnynugs-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C65H68N4Si/c1-62(2,3)44-21-30-56-50(37-44)51-38-45(63(4,5)6)22-31-57(51)68(56)48-25-17-42(18-26-48)60-61(67-55-36-41(16-29-54(55)66-60)34-35-70(13,14)15)43-19-27-49(28-20-43)69-58-32-23-46(64(7,8)9)39-52(58)53-40-47(65(10,11)12)24-33-59(53)69/h16-33,36-40H,1-15H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/pziuaifvnynugs-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C65H68N4Si/c1-62(2,3)44-21-30-56-50(37-44)51-38-45(63(4,5)6)22-31-57(51)68(56)48-25-17-42(18-26-48)60-61(67-55-36-41(16-29-54(55)66-60)34-35-70(13,14)15)43-19-27-49(28-20-43)69-58-32-23-46(64(7,8)9)39-52(58)53-40-47(65(10,11)12)24-33-59(53)69/h16-33,36-40H,1-15H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/pziuaifvnynugs-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C65H68N4Si/c1-62(2,3)44-21-30-56-50(37-44)51-38-45(63(4,5)6)22-31-57(51)68(56)48-25-17-42(18-26-48)60-61(67-55-36-41(16-29-54(55)66-60)34-35-70(13,14)15)43-19-27-49(28-20-43)69-58-32-23-46(64(7,8)9)39-52(58)53-40-47(65(10,11)12)24-33-59(53)69/h16-33,36-40H,1-15H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/pziuaifvnynugs-uhfffaoysa-n.1
title: 9,9'-((6-((trimethylsilyl)ethynyl)quinoxaline-2,3-diyl)bis(4,1-phenylene))bis(3,6-di-tert-butyl-9H-carbazole)
title: InChI=1S/C65H68N4Si/c1-62(2,3)44-21-30-56-50(37-44)51-38-45(63(4,5)6)22-31-57(51)68(56)48-25-17-42(18-26-48)60-61(67-55-36-41(16-29-54(55)66-60)34-35-70(13,14)15)43-19-27-49(28-20-43)69-58-32-23-46(64(7,8)9)39-52(58)53-40-47(65(10,11)12)24-33-59(53)69/h16-33,36-40H,1-15H3

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/C65H68N4Si/c1-62(2,3)44-21-30-56-50(37-44)51-38-45(63(4,5)6)22-31-57(51)68(56)48-25-17-42(18-26-48)60-61(67-55-36-41(16-29-54(55)66-60)34-35-70(13,14)15)43-19-27-49(28-20-43)69-58-32-23-46(64(7,8)9)39-52(58)53-40-47(65(10,11)12)24-33-59(53)69/h16-33,36-40H,1-15H3, and canonical SMILES descriptor[cheminf_000007]: C[Si](C#Cc1ccc2c(c1)nc(c(n2)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)(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-33475

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 216.8 - 295.6 (°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:0000601 | heteronuclear multiple bond coherence (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/pziuaifvnynugs-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C65H68N4Si/c1-62(2,3)44-21-30-56-50(37-44)51-38-45(63(4,5)6)22-31-57(51)68(56)48-25-17-42(18-26-48)60-61(67-55-36-41(16-29-54(55)66-60)34-35-70(13,14)15)43-19-27-49(28-20-43)69-58-32-23-46(64(7,8)9)39-52(58)53-40-47(65(10,11)12)24-33-59(53)69/h16-33,36-40H,1-15H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/dhhraefwqygckx-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H14F3N5S/c1-26-12-8-6-11(7-9-12)10-24-13-4-2-3-5-14(13)25-16(21-22-23-25)15(24)17(18,19)20/h2-9,15H,10H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/dhhraefwqygckx-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H14F3N5S/c1-26-12-8-6-11(7-9-12)10-24-13-4-2-3-5-14(13)25-16(21-22-23-25)15(24)17(18,19)20/h2-9,15H,10H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/dhhraefwqygckx-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C17H14F3N5S/c1-26-12-8-6-11(7-9-12)10-24-13-4-2-3-5-14(13)25-16(21-22-23-25)15(24)17(18,19)20/h2-9,15H,10H2,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/dhhraefwqygckx-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C17H14F3N5S/c1-26-12-8-6-11(7-9-12)10-24-13-4-2-3-5-14(13)25-16(21-22-23-25)15(24)17(18,19)20/h2-9,15H,10H2,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/dhhraefwqygckx-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C17H14F3N5S/c1-26-12-8-6-11(7-9-12)10-24-13-4-2-3-5-14(13)25-16(21-22-23-25)15(24)17(18,19)20/h2-9,15H,10H2,1H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/dhhraefwqygckx-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C17H14F3N5S/c1-26-12-8-6-11(7-9-12)10-24-13-4-2-3-5-14(13)25-16(21-22-23-25)15(24)17(18,19)20/h2-9,15H,10H2,1H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/dhhraefwqygckx-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C17H14F3N5S/c1-26-12-8-6-11(7-9-12)10-24-13-4-2-3-5-14(13)25-16(21-22-23-25)15(24)17(18,19)20/h2-9,15H,10H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/dhhraefwqygckx-uhfffaoysa-n.1
title: 5-(4-(methylthio)benzyl)-4-(trifluoromethyl)-4,5-dihydrotetrazolo[1,5-a]quinoxaline
title: InChI=1S/C17H14F3N5S/c1-26-12-8-6-11(7-9-12)10-24-13-4-2-3-5-14(13)25-16(21-22-23-25)15(24)17(18,19)20/h2-9,15H,10H2,1H3

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/C17H14F3N5S/c1-26-12-8-6-11(7-9-12)10-24-13-4-2-3-5-14(13)25-16(21-22-23-25)15(24)17(18,19)20/h2-9,15H,10H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CSc1ccc(cc1)CN1c2ccccc2-n2c(C1C(F)(F)F)nnn2, 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-32908

 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:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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/dhhraefwqygckx-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C17H14F3N5S/c1-26-12-8-6-11(7-9-12)10-24-13-4-2-3-5-14(13)25-16(21-22-23-25)15(24)17(18,19)20/h2-9,15H,10H2,1H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/rqqmxqyebltuls-uhfffaoysa-n.1
title: 7,8-bis(4-(3,6-di-tert-butyl-9H-carbazol-9-yl)phenyl)tetrazolo[1,5-a]quinoxaline
title: InChI=1S/C60H59N7/c1-57(2,3)38-17-25-51-46(29-38)47-30-39(58(4,5)6)18-26-52(47)65(51)42-21-13-36(14-22-42)44-33-50-55(67-56(35-61-50)62-63-64-67)34-45(44)37-15-23-43(24-16-37)66-53-27-19-40(59(7,8)9)31-48(53)49-32-41(60(10,11)12)20-28-54(49)66/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/C60H59N7/c1-57(2,3)38-17-25-51-46(29-38)47-30-39(58(4,5)6)18-26-52(47)65(51)42-21-13-36(14-22-42)44-33-50-55(67-56(35-61-50)62-63-64-67)34-45(44)37-15-23-43(24-16-37)66-53-27-19-40(59(7,8)9)31-48(53)49-32-41(60(10,11)12)20-28-54(49)66/h13-35H,1-12H3, and canonical SMILES descriptor[cheminf_000007]: CC(c1ccc2c(c1)c1cc(ccc1n2c1ccc(cc1)c1cc2ncc3n(c2cc1c1ccc(cc1)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)nnn3)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-33305

 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:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 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/rqqmxqyebltuls-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C60H59N7/c1-57(2,3)38-17-25-51-46(29-38)47-30-39(58(4,5)6)18-26-52(47)65(51)42-21-13-36(14-22-42)44-33-50-55(67-56(35-61-50)62-63-64-67)34-45(44)37-15-23-43(24-16-37)66-53-27-19-40(59(7,8)9)31-48(53)49-32-41(60(10,11)12)20-28-54(49)66/h13-35H,1-12H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/rqqmxqyebltuls-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C60H59N7/c1-57(2,3)38-17-25-51-46(29-38)47-30-39(58(4,5)6)18-26-52(47)65(51)42-21-13-36(14-22-42)44-33-50-55(67-56(35-61-50)62-63-64-67)34-45(44)37-15-23-43(24-16-37)66-53-27-19-40(59(7,8)9)31-48(53)49-32-41(60(10,11)12)20-28-54(49)66/h13-35H,1-12H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/rqqmxqyebltuls-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C60H59N7/c1-57(2,3)38-17-25-51-46(29-38)47-30-39(58(4,5)6)18-26-52(47)65(51)42-21-13-36(14-22-42)44-33-50-55(67-56(35-61-50)62-63-64-67)34-45(44)37-15-23-43(24-16-37)66-53-27-19-40(59(7,8)9)31-48(53)49-32-41(60(10,11)12)20-28-54(49)66/h13-35H,1-12H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/rqqmxqyebltuls-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C60H59N7/c1-57(2,3)38-17-25-51-46(29-38)47-30-39(58(4,5)6)18-26-52(47)65(51)42-21-13-36(14-22-42)44-33-50-55(67-56(35-61-50)62-63-64-67)34-45(44)37-15-23-43(24-16-37)66-53-27-19-40(59(7,8)9)31-48(53)49-32-41(60(10,11)12)20-28-54(49)66/h13-35H,1-12H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/rqqmxqyebltuls-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C60H59N7/c1-57(2,3)38-17-25-51-46(29-38)47-30-39(58(4,5)6)18-26-52(47)65(51)42-21-13-36(14-22-42)44-33-50-55(67-56(35-61-50)62-63-64-67)34-45(44)37-15-23-43(24-16-37)66-53-27-19-40(59(7,8)9)31-48(53)49-32-41(60(10,11)12)20-28-54(49)66/h13-35H,1-12H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/rqqmxqyebltuls-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C60H59N7/c1-57(2,3)38-17-25-51-46(29-38)47-30-39(58(4,5)6)18-26-52(47)65(51)42-21-13-36(14-22-42)44-33-50-55(67-56(35-61-50)62-63-64-67)34-45(44)37-15-23-43(24-16-37)66-53-27-19-40(59(7,8)9)31-48(53)49-32-41(60(10,11)12)20-28-54(49)66/h13-35H,1-12H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/rqqmxqyebltuls-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C60H59N7/c1-57(2,3)38-17-25-51-46(29-38)47-30-39(58(4,5)6)18-26-52(47)65(51)42-21-13-36(14-22-42)44-33-50-55(67-56(35-61-50)62-63-64-67)34-45(44)37-15-23-43(24-16-37)66-53-27-19-40(59(7,8)9)31-48(53)49-32-41(60(10,11)12)20-28-54(49)66/h13-35H,1-12H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/rqqmxqyebltuls-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C60H59N7/c1-57(2,3)38-17-25-51-46(29-38)47-30-39(58(4,5)6)18-26-52(47)65(51)42-21-13-36(14-22-42)44-33-50-55(67-56(35-61-50)62-63-64-67)34-45(44)37-15-23-43(24-16-37)66-53-27-19-40(59(7,8)9)31-48(53)49-32-41(60(10,11)12)20-28-54(49)66/h13-35H,1-12H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/rqqmxqyebltuls-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C60H59N7/c1-57(2,3)38-17-25-51-46(29-38)47-30-39(58(4,5)6)18-26-52(47)65(51)42-21-13-36(14-22-42)44-33-50-55(67-56(35-61-50)62-63-64-67)34-45(44)37-15-23-43(24-16-37)66-53-27-19-40(59(7,8)9)31-48(53)49-32-41(60(10,11)12)20-28-54(49)66/h13-35H,1-12H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/symaaikjfoptoj-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C66H71BN4O2/c1-61(2,3)42-21-31-55-49(35-42)50-36-43(62(4,5)6)22-32-56(50)70(55)47-26-17-40(18-27-47)59-60(69-54-39-46(25-30-53(54)68-59)67-72-65(13,14)66(15,16)73-67)41-19-28-48(29-20-41)71-57-33-23-44(63(7,8)9)37-51(57)52-38-45(64(10,11)12)24-34-58(52)71/h17-39H,1-16H3

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/symaaikjfoptoj-uhfffaoysa-n/chmo0000292.1
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C66H71BN4O2/c1-61(2,3)42-21-31-55-49(35-42)50-36-43(62(4,5)6)22-32-56(50)70(55)47-26-17-40(18-27-47)59-60(69-54-39-46(25-30-53(54)68-59)67-72-65(13,14)66(15,16)73-67)41-19-28-48(29-20-41)71-57-33-23-44(63(7,8)9)37-51(57)52-38-45(64(10,11)12)24-34-58(52)71/h17-39H,1-16H3

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/symaaikjfoptoj-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C66H71BN4O2/c1-61(2,3)42-21-31-55-49(35-42)50-36-43(62(4,5)6)22-32-56(50)70(55)47-26-17-40(18-27-47)59-60(69-54-39-46(25-30-53(54)68-59)67-72-65(13,14)66(15,16)73-67)41-19-28-48(29-20-41)71-57-33-23-44(63(7,8)9)37-51(57)52-38-45(64(10,11)12)24-34-58(52)71/h17-39H,1-16H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/symaaikjfoptoj-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C66H71BN4O2/c1-61(2,3)42-21-31-55-49(35-42)50-36-43(62(4,5)6)22-32-56(50)70(55)47-26-17-40(18-27-47)59-60(69-54-39-46(25-30-53(54)68-59)67-72-65(13,14)66(15,16)73-67)41-19-28-48(29-20-41)71-57-33-23-44(63(7,8)9)37-51(57)52-38-45(64(10,11)12)24-34-58(52)71/h17-39H,1-16H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/symaaikjfoptoj-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C66H71BN4O2/c1-61(2,3)42-21-31-55-49(35-42)50-36-43(62(4,5)6)22-32-56(50)70(55)47-26-17-40(18-27-47)59-60(69-54-39-46(25-30-53(54)68-59)67-72-65(13,14)66(15,16)73-67)41-19-28-48(29-20-41)71-57-33-23-44(63(7,8)9)37-51(57)52-38-45(64(10,11)12)24-34-58(52)71/h17-39H,1-16H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/symaaikjfoptoj-uhfffaoysa-n/chmo0002522
title: excitation--emission matrix fluorescence spectroscopy (EEM) ()
title: InChI=1S/C66H71BN4O2/c1-61(2,3)42-21-31-55-49(35-42)50-36-43(62(4,5)6)22-32-56(50)70(55)47-26-17-40(18-27-47)59-60(69-54-39-46(25-30-53(54)68-59)67-72-65(13,14)66(15,16)73-67)41-19-28-48(29-20-41)71-57-33-23-44(63(7,8)9)37-51(57)52-38-45(64(10,11)12)24-34-58(52)71/h17-39H,1-16H3

description: dataset for excitation--emission matrix fluorescence spectroscopy (EEM)
DOI: 10.14272/symaaikjfoptoj-uhfffaoysa-n.1
title: 9,9'-((6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline-2,3-diyl)bis(4,1-phenylene))bis(3,6-di-tert-butyl-9H-carbazole)
title: InChI=1S/C66H71BN4O2/c1-61(2,3)42-21-31-55-49(35-42)50-36-43(62(4,5)6)22-32-56(50)70(55)47-26-17-40(18-27-47)59-60(69-54-39-46(25-30-53(54)68-59)67-72-65(13,14)66(15,16)73-67)41-19-28-48(29-20-41)71-57-33-23-44(63(7,8)9)37-51(57)52-38-45(64(10,11)12)24-34-58(52)71/h17-39H,1-16H3

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/C66H71BN4O2/c1-61(2,3)42-21-31-55-49(35-42)50-36-43(62(4,5)6)22-32-56(50)70(55)47-26-17-40(18-27-47)59-60(69-54-39-46(25-30-53(54)68-59)67-72-65(13,14)66(15,16)73-67)41-19-28-48(29-20-41)71-57-33-23-44(63(7,8)9)37-51(57)52-38-45(64(10,11)12)24-34-58(52)71/h17-39H,1-16H3, and canonical SMILES descriptor[cheminf_000007]: CC(c1ccc2c(c1)c1cc(ccc1n2c1ccc(cc1)c1nc2cc(ccc2nc1c1ccc(cc1)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)B1OC(C(O1)(C)C)(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-33121

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 234.3 - 243.6 (°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)
 
 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/symaaikjfoptoj-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C66H71BN4O2/c1-61(2,3)42-21-31-55-49(35-42)50-36-43(62(4,5)6)22-32-56(50)70(55)47-26-17-40(18-27-47)59-60(69-54-39-46(25-30-53(54)68-59)67-72-65(13,14)66(15,16)73-67)41-19-28-48(29-20-41)71-57-33-23-44(63(7,8)9)37-51(57)52-38-45(64(10,11)12)24-34-58(52)71/h17-39H,1-16H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/symaaikjfoptoj-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C66H71BN4O2/c1-61(2,3)42-21-31-55-49(35-42)50-36-43(62(4,5)6)22-32-56(50)70(55)47-26-17-40(18-27-47)59-60(69-54-39-46(25-30-53(54)68-59)67-72-65(13,14)66(15,16)73-67)41-19-28-48(29-20-41)71-57-33-23-44(63(7,8)9)37-51(57)52-38-45(64(10,11)12)24-34-58(52)71/h17-39H,1-16H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/yhukxdvfknnhaq-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C20H12ClN5/c21-19-20-23-24-25-26(20)18-12-16(14-9-5-2-6-10-14)15(11-17(18)22-19)13-7-3-1-4-8-13/h1-12H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/yhukxdvfknnhaq-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C20H12ClN5/c21-19-20-23-24-25-26(20)18-12-16(14-9-5-2-6-10-14)15(11-17(18)22-19)13-7-3-1-4-8-13/h1-12H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/yhukxdvfknnhaq-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C20H12ClN5/c21-19-20-23-24-25-26(20)18-12-16(14-9-5-2-6-10-14)15(11-17(18)22-19)13-7-3-1-4-8-13/h1-12H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)