cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/huyxpdnlumopma-uhfffaoysa-n.1
title: 3,3'',6,6''-tetra-tert-butyl-9'-(tetrazolo[1,5-a]quinoxalin-4-yl)-9'H-9,3':6',9''-tercarbazole
title: InChI=1S/C60H58N8/c1-57(2,3)35-17-23-48-41(29-35)42-30-36(58(4,5)6)18-24-49(42)65(48)39-21-27-52-45(33-39)46-34-40(22-28-53(46)67(52)55-56-62-63-64-68(56)54-16-14-13-15-47(54)61-55)66-50-25-19-37(59(7,8)9)31-43(50)44-32-38(60(10,11)12)20-26-51(44)66/h13-34H,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/C60H58N8/c1-57(2,3)35-17-23-48-41(29-35)42-30-36(58(4,5)6)18-24-49(42)65(48)39-21-27-52-45(33-39)46-34-40(22-28-53(46)67(52)55-56-62-63-64-68(56)54-16-14-13-15-47(54)61-55)66-50-25-19-37(59(7,8)9)31-43(50)44-32-38(60(10,11)12)20-26-51(44)66/h13-34H,1-12H3, and canonical SMILES descriptor[cheminf_000007]: CC(c1ccc2c(c1)c1cc(ccc1n2c1ccc2c(c1)c1cc(ccc1n2c1nc2ccccc2n2c1nnn2)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)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-30053

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 173.0 - 198.5 (°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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 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/huyxpdnlumopma-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C60H58N8/c1-57(2,3)35-17-23-48-41(29-35)42-30-36(58(4,5)6)18-24-49(42)65(48)39-21-27-52-45(33-39)46-34-40(22-28-53(46)67(52)55-56-62-63-64-68(56)54-16-14-13-15-47(54)61-55)66-50-25-19-37(59(7,8)9)31-43(50)44-32-38(60(10,11)12)20-26-51(44)66/h13-34H,1-12H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.15468/dl.q9cszd
title: Occurrence Download

description: A dataset containing 2287 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Uvaria chamae P.Beauv.",
 "HasCoordinate is true",
 "BasisOfRecord is one of (Human Observation, Living Specimen, Occurrence evidence)"
 ]
}

 The dataset includes 2287 records from 80 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0020957-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/xfobsykinmfano-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole)
title: InChI=1S/C52H55N3/c1-49(2,3)31-13-21-45-39(25-31)40-26-32(50(4,5)6)14-22-46(40)54(45)35-17-19-43-37(29-35)38-30-36(18-20-44(38)53-43)55-47-23-15-33(51(7,8)9)27-41(47)42-28-34(52(10,11)12)16-24-48(42)55/h13-30,53H,1-12H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/xfobsykinmfano-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole)
title: InChI=1S/C52H55N3/c1-49(2,3)31-13-21-45-39(25-31)40-26-32(50(4,5)6)14-22-46(40)54(45)35-17-19-43-37(29-35)38-30-36(18-20-44(38)53-43)55-47-23-15-33(51(7,8)9)27-41(47)42-28-34(52(10,11)12)16-24-48(42)55/h13-30,53H,1-12H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/xfobsykinmfano-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole)
title: InChI=1S/C52H55N3/c1-49(2,3)31-13-21-45-39(25-31)40-26-32(50(4,5)6)14-22-46(40)54(45)35-17-19-43-37(29-35)38-30-36(18-20-44(38)53-43)55-47-23-15-33(51(7,8)9)27-41(47)42-28-34(52(10,11)12)16-24-48(42)55/h13-30,53H,1-12H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/xfobsykinmfano-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole)
title: InChI=1S/C52H55N3/c1-49(2,3)31-13-21-45-39(25-31)40-26-32(50(4,5)6)14-22-46(40)54(45)35-17-19-43-37(29-35)38-30-36(18-20-44(38)53-43)55-47-23-15-33(51(7,8)9)27-41(47)42-28-34(52(10,11)12)16-24-48(42)55/h13-30,53H,1-12H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/xfobsykinmfano-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole)
title: InChI=1S/C52H55N3/c1-49(2,3)31-13-21-45-39(25-31)40-26-32(50(4,5)6)14-22-46(40)54(45)35-17-19-43-37(29-35)38-30-36(18-20-44(38)53-43)55-47-23-15-33(51(7,8)9)27-41(47)42-28-34(52(10,11)12)16-24-48(42)55/h13-30,53H,1-12H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.21233/rrzf-5a96
title: 22OK904 specimen stable isotope dataset

description: Raw data for the 22OK904 specimen stable isotope dataset submitted to the Neotoma Paleoecology Database. Data is available through the landing page in JSON format. The landing page referenced by the DOI also contains links to publications and a map-based viewer for the dataset. The Neotoma Paleoecology Database maintains a homepage at https://www.neotomadb.org.
DOI: 10.14272/xfobsykinmfano-uhfffaoysa-n.1
title: 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole
title: InChI=1S/C52H55N3/c1-49(2,3)31-13-21-45-39(25-31)40-26-32(50(4,5)6)14-22-46(40)54(45)35-17-19-43-37(29-35)38-30-36(18-20-44(38)53-43)55-47-23-15-33(51(7,8)9)27-41(47)42-28-34(52(10,11)12)16-24-48(42)55/h13-30,53H,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/C52H55N3/c1-49(2,3)31-13-21-45-39(25-31)40-26-32(50(4,5)6)14-22-46(40)54(45)35-17-19-43-37(29-35)38-30-36(18-20-44(38)53-43)55-47-23-15-33(51(7,8)9)27-41(47)42-28-34(52(10,11)12)16-24-48(42)55/h13-30,53H,1-12H3, and canonical SMILES descriptor[cheminf_000007]: CC(c1ccc2c(c1)c1cc(ccc1n2c1ccc2c(c1)c1cc(ccc1[nH]2)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C, and by the IUPAC name[cheminf_000107]: 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole.
 
 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-30081

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 194.2 - 220.8 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C 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/xfobsykinmfano-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole)
title: InChI=1S/C52H55N3/c1-49(2,3)31-13-21-45-39(25-31)40-26-32(50(4,5)6)14-22-46(40)54(45)35-17-19-43-37(29-35)38-30-36(18-20-44(38)53-43)55-47-23-15-33(51(7,8)9)27-41(47)42-28-34(52(10,11)12)16-24-48(42)55/h13-30,53H,1-12H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/brxvfkoixgtylp-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1,4-dibromo-2,5-bis(2-bromophenyl)benzene)
title: InChI=1S/C18H10Br4/c19-15-7-3-1-5-11(15)13-9-18(22)14(10-17(13)21)12-6-2-4-8-16(12)20/h1-10H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/brxvfkoixgtylp-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (1,4-dibromo-2,5-bis(2-bromophenyl)benzene)
title: InChI=1S/C18H10Br4/c19-15-7-3-1-5-11(15)13-9-18(22)14(10-17(13)21)12-6-2-4-8-16(12)20/h1-10H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/brxvfkoixgtylp-uhfffaoysa-n/chmo0000595.2
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1,4-dibromo-2,5-bis(2-bromophenyl)benzene)
title: InChI=1S/C18H10Br4/c19-15-7-3-1-5-11(15)13-9-18(22)14(10-17(13)21)12-6-2-4-8-16(12)20/h1-10H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/brxvfkoixgtylp-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) (1,4-dibromo-2,5-bis(2-bromophenyl)benzene)
title: InChI=1S/C18H10Br4/c19-15-7-3-1-5-11(15)13-9-18(22)14(10-17(13)21)12-6-2-4-8-16(12)20/h1-10H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/brxvfkoixgtylp-uhfffaoysa-n.2
title: 1,4-dibromo-2,5-bis(2-bromophenyl)benzene
title: InChI=1S/C18H10Br4/c19-15-7-3-1-5-11(15)13-9-18(22)14(10-17(13)21)12-6-2-4-8-16(12)20/h1-10H

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/C18H10Br4/c19-15-7-3-1-5-11(15)13-9-18(22)14(10-17(13)21)12-6-2-4-8-16(12)20/h1-10H, and canonical SMILES descriptor[cheminf_000007]: Brc1cc(c(cc1c1ccccc1Br)Br)c1ccccc1Br, and by the IUPAC name[cheminf_000107]: 1,4-dibromo-2,5-bis(2-bromophenyl)benzene.
 
 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-30088

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 221.9 - 226.3 (°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/brxvfkoixgtylp-uhfffaoysa-n/chmo0000470.2
title: mass spectrometry (MS) (1,4-dibromo-2,5-bis(2-bromophenyl)benzene)
title: InChI=1S/C18H10Br4/c19-15-7-3-1-5-11(15)13-9-18(22)14(10-17(13)21)12-6-2-4-8-16(12)20/h1-10H

description: dataset for mass spectrometry (MS)
DOI: 10.21233/5557-cq87
title: Tannersville Bog testate amoebae surface sample dataset

description: Raw data for the Tannersville Bog testate amoebae surface sample dataset submitted to the Neotoma Paleoecology Database. Data is available through the landing page in JSON format. The landing page referenced by the DOI also contains links to publications and a map-based viewer for the dataset. The Neotoma Paleoecology Database maintains a homepage at https://www.neotomadb.org.
DOI: 10.21233/a6gd-r675
title: EgPt-6 vertebrate fauna dataset

description: Raw data for the EgPt-6 vertebrate fauna dataset submitted to the Neotoma Paleoecology Database. Data is available through the landing page in JSON format. The landing page referenced by the DOI also contains links to publications and a map-based viewer for the dataset. The Neotoma Paleoecology Database maintains a homepage at https://www.neotomadb.org.
DOI: 10.14272/wyrxiafjbssbiu-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3,6-dibromo-9-(4-methylphenyl)sulfonylcarbazole)
title: InChI=1S/C19H13Br2NO2S/c1-12-2-6-15(7-3-12)25(23,24)22-18-8-4-13(20)10-16(18)17-11-14(21)5-9-19(17)22/h2-11H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/wyrxiafjbssbiu-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (3,6-dibromo-9-(4-methylphenyl)sulfonylcarbazole)
title: InChI=1S/C19H13Br2NO2S/c1-12-2-6-15(7-3-12)25(23,24)22-18-8-4-13(20)10-16(18)17-11-14(21)5-9-19(17)22/h2-11H,1H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/wyrxiafjbssbiu-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3,6-dibromo-9-(4-methylphenyl)sulfonylcarbazole)
title: InChI=1S/C19H13Br2NO2S/c1-12-2-6-15(7-3-12)25(23,24)22-18-8-4-13(20)10-16(18)17-11-14(21)5-9-19(17)22/h2-11H,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/wyrxiafjbssbiu-uhfffaoysa-n.1
title: 3,6-dibromo-9-(p-tolylsulfonyl)carbazole
title: InChI=1S/C19H13Br2NO2S/c1-12-2-6-15(7-3-12)25(23,24)22-18-8-4-13(20)10-16(18)17-11-14(21)5-9-19(17)22/h2-11H,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/C19H13Br2NO2S/c1-12-2-6-15(7-3-12)25(23,24)22-18-8-4-13(20)10-16(18)17-11-14(21)5-9-19(17)22/h2-11H,1H3, and canonical SMILES descriptor[cheminf_000007]: Cc1ccc(cc1)S(=O)(=O)n1c2ccc(cc2c2c1ccc(c2)Br)Br, and by the IUPAC name[cheminf_000107]: 3,6-dibromo-9-(4-methylphenyl)sulfonylcarbazole.
 
 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-30102

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 172.2 - 194.3 (°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: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/wyrxiafjbssbiu-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (3,6-dibromo-9-(4-methylphenyl)sulfonylcarbazole)
title: InChI=1S/C19H13Br2NO2S/c1-12-2-6-15(7-3-12)25(23,24)22-18-8-4-13(20)10-16(18)17-11-14(21)5-9-19(17)22/h2-11H,1H3

description: dataset for mass spectrometry (MS)
DOI: 10.15468/dl.4rpaq2
title: Occurrence Download

description: A dataset containing 69 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Schoenoplectus hondoensis (Ohwi) Soják",
 "Year is greater than or equal to 1980",
 "Year is less than or equal to 2010",
 "HasCoordinate is true"
 ]
}

 The dataset includes 69 records from 9 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0020958-250426092105405/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.21233/q3pb-dw02
title: Lake Couchiching ostracode surface sample dataset

description: Raw data for the Lake Couchiching ostracode surface sample dataset submitted to the Neotoma Paleoecology Database. Data is available through the landing page in JSON format. The landing page referenced by the DOI also contains links to publications and a map-based viewer for the dataset. The Neotoma Paleoecology Database maintains a homepage at https://www.neotomadb.org.
DOI: 10.14272/jooucyskcgmedp-uhfffaoysa-n.1
title: 3,6-di(carbazol-9-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
title: InChI=1S/C48H38BN3O2/c1-47(2)48(3,4)54-49(53-47)31-21-23-32(24-22-31)50-45-27-25-33(51-41-17-9-5-13-35(41)36-14-6-10-18-42(36)51)29-39(45)40-30-34(26-28-46(40)50)52-43-19-11-7-15-37(43)38-16-8-12-20-44(38)52/h5-30H,1-4H3

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/C48H38BN3O2/c1-47(2)48(3,4)54-49(53-47)31-21-23-32(24-22-31)50-45-27-25-33(51-41-17-9-5-13-35(41)36-14-6-10-18-42(36)51)29-39(45)40-30-34(26-28-46(40)50)52-43-19-11-7-15-37(43)38-16-8-12-20-44(38)52/h5-30H,1-4H3, and canonical SMILES descriptor[cheminf_000007]: CC1(C)OB(OC1(C)C)c1ccc(cc1)n1c2ccc(cc2c2c1ccc(c2)n1c2ccccc2c2c1cccc2)n1c2ccccc2c2c1cccc2, and by the IUPAC name[cheminf_000107]: 3,6-di(carbazol-9-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole.
 
 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-30061

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 293.8 - 308.0 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO: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: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/jooucyskcgmedp-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (3,6-di(carbazol-9-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole)
title: InChI=1S/C48H38BN3O2/c1-47(2)48(3,4)54-49(53-47)31-21-23-32(24-22-31)50-45-27-25-33(51-41-17-9-5-13-35(41)36-14-6-10-18-42(36)51)29-39(45)40-30-34(26-28-46(40)50)52-43-19-11-7-15-37(43)38-16-8-12-20-44(38)52/h5-30H,1-4H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/jooucyskcgmedp-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3,6-di(carbazol-9-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole)
title: InChI=1S/C48H38BN3O2/c1-47(2)48(3,4)54-49(53-47)31-21-23-32(24-22-31)50-45-27-25-33(51-41-17-9-5-13-35(41)36-14-6-10-18-42(36)51)29-39(45)40-30-34(26-28-46(40)50)52-43-19-11-7-15-37(43)38-16-8-12-20-44(38)52/h5-30H,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/jooucyskcgmedp-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3,6-di(carbazol-9-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole)
title: InChI=1S/C48H38BN3O2/c1-47(2)48(3,4)54-49(53-47)31-21-23-32(24-22-31)50-45-27-25-33(51-41-17-9-5-13-35(41)36-14-6-10-18-42(36)51)29-39(45)40-30-34(26-28-46(40)50)52-43-19-11-7-15-37(43)38-16-8-12-20-44(38)52/h5-30H,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/jooucyskcgmedp-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (3,6-di(carbazol-9-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole)
title: InChI=1S/C48H38BN3O2/c1-47(2)48(3,4)54-49(53-47)31-21-23-32(24-22-31)50-45-27-25-33(51-41-17-9-5-13-35(41)36-14-6-10-18-42(36)51)29-39(45)40-30-34(26-28-46(40)50)52-43-19-11-7-15-37(43)38-16-8-12-20-44(38)52/h5-30H,1-4H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/jooucyskcgmedp-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (3,6-di(carbazol-9-yl)-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole)
title: InChI=1S/C48H38BN3O2/c1-47(2)48(3,4)54-49(53-47)31-21-23-32(24-22-31)50-45-27-25-33(51-41-17-9-5-13-35(41)36-14-6-10-18-42(36)51)29-39(45)40-30-34(26-28-46(40)50)52-43-19-11-7-15-37(43)38-16-8-12-20-44(38)52/h5-30H,1-4H3

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