cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/furjpbbxdvsgqt-uhfffaoysa-n.1
title: 4,15-divinyl[2.2]paracyclophane
title: InChI=1S/C20H20/c1-3-17-13-15-5-6-16-8-10-20(18(4-2)14-16)12-11-19(17)9-7-15/h3-4,7-10,13-14H,1-2,5-6,11-12H2

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/C20H20/c1-3-17-13-15-5-6-16-8-10-20(18(4-2)14-16)12-11-19(17)9-7-15/h3-4,7-10,13-14H,1-2,5-6,11-12H2, and canonical SMILES descriptor[cheminf_000007]: C=Cc1cc2ccc1CCc1ccc(CC2)cc1C=C, and by the IUPAC name[cheminf_000107]: 5,12-bis(ethenyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene.
 
 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-41147

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 105.0 (°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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000480 | electron ionisation mass spectrometry (EI-MS)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 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/furjpbbxdvsgqt-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) (5,12-bis(ethenyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C20H20/c1-3-17-13-15-5-6-16-8-10-20(18(4-2)14-16)12-11-19(17)9-7-15/h3-4,7-10,13-14H,1-2,5-6,11-12H2

description: dataset for electron ionisation mass spectrometry (EI-MS)
DOI: 10.14272/furjpbbxdvsgqt-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (5,12-bis(ethenyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C20H20/c1-3-17-13-15-5-6-16-8-10-20(18(4-2)14-16)12-11-19(17)9-7-15/h3-4,7-10,13-14H,1-2,5-6,11-12H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/furjpbbxdvsgqt-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (5,12-bis(ethenyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C20H20/c1-3-17-13-15-5-6-16-8-10-20(18(4-2)14-16)12-11-19(17)9-7-15/h3-4,7-10,13-14H,1-2,5-6,11-12H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/furjpbbxdvsgqt-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (5,12-bis(ethenyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C20H20/c1-3-17-13-15-5-6-16-8-10-20(18(4-2)14-16)12-11-19(17)9-7-15/h3-4,7-10,13-14H,1-2,5-6,11-12H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/furjpbbxdvsgqt-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (5,12-bis(ethenyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C20H20/c1-3-17-13-15-5-6-16-8-10-20(18(4-2)14-16)12-11-19(17)9-7-15/h3-4,7-10,13-14H,1-2,5-6,11-12H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/furjpbbxdvsgqt-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (5,12-bis(ethenyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C20H20/c1-3-17-13-15-5-6-16-8-10-20(18(4-2)14-16)12-11-19(17)9-7-15/h3-4,7-10,13-14H,1-2,5-6,11-12H2

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/qdmaxrjhdmktqh-uhfffaoysa-n/chmo0000593.5
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (5,11-dibromotricyclo[8.2.2.2^{4,7}]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C16H14Br2/c17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12/h1-2,5-6,9-10H,3-4,7-8H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.15468/dl.f3h25c
title: Occurrence Download

description: A dataset containing 34409 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Continent is Europe",
 "TaxonKey is Aquila adalberti C.L.Brehm, 1861"
 ]
}

 The dataset includes 34409 records from 43 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0003068-250221090833381/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/qdmaxrjhdmktqh-uhfffaoysa-n/chmo0000480.3
title: electron ionisation mass spectrometry (EI-MS) (5,11-dibromotricyclo[8.2.2.2^{4,7}]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C16H14Br2/c17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12/h1-2,5-6,9-10H,3-4,7-8H2

description: dataset for electron ionisation mass spectrometry (EI-MS)
DOI: 10.14272/ytvhcbmsdddssn-uhfffaoysa-n/chmo0000593.4
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (5,12-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C16H14Br2/c17-15-9-11-1-2-12-4-6-14(16(18)10-12)8-7-13(15)5-3-11/h3-6,9-10H,1-2,7-8H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ytvhcbmsdddssn-uhfffaoysa-n/chmo0000595.3
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (5,12-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C16H14Br2/c17-15-9-11-1-2-12-4-6-14(16(18)10-12)8-7-13(15)5-3-11/h3-6,9-10H,1-2,7-8H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ytvhcbmsdddssn-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) (5,12-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C16H14Br2/c17-15-9-11-1-2-12-4-6-14(16(18)10-12)8-7-13(15)5-3-11/h3-6,9-10H,1-2,7-8H2

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/qdmaxrjhdmktqh-uhfffaoysa-n/chmo0001146.1
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (5,11-dibromotricyclo[8.2.2.2^{4,7}]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C16H14Br2/c17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12/h1-2,5-6,9-10H,3-4,7-8H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/qdmaxrjhdmktqh-uhfffaoysa-n/chmo0000630.4
title: infrared absorption spectroscopy (IR) (5,11-dibromotricyclo[8.2.2.2^{4,7}]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C16H14Br2/c17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12/h1-2,5-6,9-10H,3-4,7-8H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/qdmaxrjhdmktqh-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (5,11-dibromotricyclo[8.2.2.2^{4,7}]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C16H14Br2/c17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12/h1-2,5-6,9-10H,3-4,7-8H2

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/qdmaxrjhdmktqh-uhfffaoysa-n.9
title: 4,16-dibromobromo[2.2]paracyclophane
title: InChI=1S/C16H14Br2/c17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12/h1-2,5-6,9-10H,3-4,7-8H2

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/C16H14Br2/c17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12/h1-2,5-6,9-10H,3-4,7-8H2, and canonical SMILES descriptor[cheminf_000007]: Brc1cc2CCc3ccc(CCc1cc2)cc3Br, and by the IUPAC name[cheminf_000107]: 5,11-dibromotricyclo[8.2.2.2^{4,7}]hexadeca-1(12),4,6,10,13,15-hexaene.
 
 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-41132

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 245.0 (°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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000480 | electron ionisation mass spectrometry (EI-MS)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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/qdmaxrjhdmktqh-uhfffaoysa-n/chmo0000595.5
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (5,11-dibromotricyclo[8.2.2.2^{4,7}]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C16H14Br2/c17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12/h1-2,5-6,9-10H,3-4,7-8H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ytvhcbmsdddssn-uhfffaoysa-n/chmo0001146.1
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (5,12-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C16H14Br2/c17-15-9-11-1-2-12-4-6-14(16(18)10-12)8-7-13(15)5-3-11/h3-6,9-10H,1-2,7-8H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ytvhcbmsdddssn-uhfffaoysa-n/chmo0001150.1
title: 1H--1H correlation spectroscopy (1H-1H COSY) (5,12-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C16H14Br2/c17-15-9-11-1-2-12-4-6-14(16(18)10-12)8-7-13(15)5-3-11/h3-6,9-10H,1-2,7-8H2

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/ytvhcbmsdddssn-uhfffaoysa-n.3
title: 4,15-Dibromo[2.2]paracyclophane
title: InChI=1S/C16H14Br2/c17-15-9-11-1-2-12-4-6-14(16(18)10-12)8-7-13(15)5-3-11/h3-6,9-10H,1-2,7-8H2

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/C16H14Br2/c17-15-9-11-1-2-12-4-6-14(16(18)10-12)8-7-13(15)5-3-11/h3-6,9-10H,1-2,7-8H2, and canonical SMILES descriptor[cheminf_000007]: Brc1cc2CCc3ccc(CCc1cc2)c(c3)Br, and by the IUPAC name[cheminf_000107]: 5,12-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene.
 
 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-41139

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 125.0 (°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:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 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/ytvhcbmsdddssn-uhfffaoysa-n/chmo0000630.3
title: infrared absorption spectroscopy (IR) (5,12-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C16H14Br2/c17-15-9-11-1-2-12-4-6-14(16(18)10-12)8-7-13(15)5-3-11/h3-6,9-10H,1-2,7-8H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/wfrxnfymsqqohc-uhfffaoysa-n.1
title: N-(4-fluorophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline
title: InChI=1S/C20H18FNO2/c1-23-19-11-7-17(8-12-19)22(16-5-3-15(21)4-6-16)18-9-13-20(24-2)14-10-18/h3-14H,1-2H3

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/C20H18FNO2/c1-23-19-11-7-17(8-12-19)22(16-5-3-15(21)4-6-16)18-9-13-20(24-2)14-10-18/h3-14H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)F, and by the IUPAC name[cheminf_000107]: N-(4-fluorophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline.
 
 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-48278

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 101.0 (°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:0000736 | electrospray ionisation time-of-flight mass spectrometry (ESI TOF MS)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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/wfrxnfymsqqohc-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (N-(4-fluorophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline)
title: InChI=1S/C20H18FNO2/c1-23-19-11-7-17(8-12-19)22(16-5-3-15(21)4-6-16)18-9-13-20(24-2)14-10-18/h3-14H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/wfrxnfymsqqohc-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (N-(4-fluorophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline)
title: InChI=1S/C20H18FNO2/c1-23-19-11-7-17(8-12-19)22(16-5-3-15(21)4-6-16)18-9-13-20(24-2)14-10-18/h3-14H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/wfrxnfymsqqohc-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (N-(4-fluorophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline)
title: InChI=1S/C20H18FNO2/c1-23-19-11-7-17(8-12-19)22(16-5-3-15(21)4-6-16)18-9-13-20(24-2)14-10-18/h3-14H,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/wfrxnfymsqqohc-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) (N-(4-fluorophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline)
title: InChI=1S/C20H18FNO2/c1-23-19-11-7-17(8-12-19)22(16-5-3-15(21)4-6-16)18-9-13-20(24-2)14-10-18/h3-14H,1-2H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/wfrxnfymsqqohc-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (N-(4-fluorophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline)
title: InChI=1S/C20H18FNO2/c1-23-19-11-7-17(8-12-19)22(16-5-3-15(21)4-6-16)18-9-13-20(24-2)14-10-18/h3-14H,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/wfrxnfymsqqohc-uhfffaoysa-n/chmo0000736
title: electrospray ionisation time-of-flight mass spectrometry (ESI TOF MS) (N-(4-fluorophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline)
title: InChI=1S/C20H18FNO2/c1-23-19-11-7-17(8-12-19)22(16-5-3-15(21)4-6-16)18-9-13-20(24-2)14-10-18/h3-14H,1-2H3

description: dataset for electrospray ionisation time-of-flight mass spectrometry (ESI TOF MS)
DOI: 10.14272/wfrxnfymsqqohc-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (N-(4-fluorophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline)
title: InChI=1S/C20H18FNO2/c1-23-19-11-7-17(8-12-19)22(16-5-3-15(21)4-6-16)18-9-13-20(24-2)14-10-18/h3-14H,1-2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/wfrxnfymsqqohc-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (N-(4-fluorophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline)
title: InChI=1S/C20H18FNO2/c1-23-19-11-7-17(8-12-19)22(16-5-3-15(21)4-6-16)18-9-13-20(24-2)14-10-18/h3-14H,1-2H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/btenqklmziaxhx-uhfffaoysa-n.1
title: 3-bromo-9-(4-iodophenyl)carbazole
title: InChI=1S/C18H11BrIN/c19-12-5-10-18-16(11-12)15-3-1-2-4-17(15)21(18)14-8-6-13(20)7-9-14/h1-11H

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/C18H11BrIN/c19-12-5-10-18-16(11-12)15-3-1-2-4-17(15)21(18)14-8-6-13(20)7-9-14/h1-11H, and canonical SMILES descriptor[cheminf_000007]: Ic1ccc(cc1)n1c2ccc(cc2c2c1cccc2)Br, and by the IUPAC name[cheminf_000107]: 3-bromo-9-(4-iodophenyl)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-47999

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 162.0 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 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:0000736 | electrospray ionisation time-of-flight mass spectrometry (ESI TOF 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/btenqklmziaxhx-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-bromo-9-(4-iodophenyl)carbazole)
title: InChI=1S/C18H11BrIN/c19-12-5-10-18-16(11-12)15-3-1-2-4-17(15)21(18)14-8-6-13(20)7-9-14/h1-11H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/btenqklmziaxhx-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3-bromo-9-(4-iodophenyl)carbazole)
title: InChI=1S/C18H11BrIN/c19-12-5-10-18-16(11-12)15-3-1-2-4-17(15)21(18)14-8-6-13(20)7-9-14/h1-11H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/btenqklmziaxhx-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (3-bromo-9-(4-iodophenyl)carbazole)
title: InChI=1S/C18H11BrIN/c19-12-5-10-18-16(11-12)15-3-1-2-4-17(15)21(18)14-8-6-13(20)7-9-14/h1-11H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/btenqklmziaxhx-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (3-bromo-9-(4-iodophenyl)carbazole)
title: InChI=1S/C18H11BrIN/c19-12-5-10-18-16(11-12)15-3-1-2-4-17(15)21(18)14-8-6-13(20)7-9-14/h1-11H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/btenqklmziaxhx-uhfffaoysa-n/chmo0000736
title: electrospray ionisation time-of-flight mass spectrometry (ESI TOF MS) (3-bromo-9-(4-iodophenyl)carbazole)
title: InChI=1S/C18H11BrIN/c19-12-5-10-18-16(11-12)15-3-1-2-4-17(15)21(18)14-8-6-13(20)7-9-14/h1-11H

description: dataset for electrospray ionisation time-of-flight mass spectrometry (ESI TOF MS)
DOI: 10.14272/btenqklmziaxhx-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (3-bromo-9-(4-iodophenyl)carbazole)
title: InChI=1S/C18H11BrIN/c19-12-5-10-18-16(11-12)15-3-1-2-4-17(15)21(18)14-8-6-13(20)7-9-14/h1-11H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/btenqklmziaxhx-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (3-bromo-9-(4-iodophenyl)carbazole)
title: InChI=1S/C18H11BrIN/c19-12-5-10-18-16(11-12)15-3-1-2-4-17(15)21(18)14-8-6-13(20)7-9-14/h1-11H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/fihiluswiskvsr-uhfffaoysa-n/chmo0000593.2
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3,6-dibromo-9H-carbazole)
title: InChI=1S/C12H7Br2N/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6,15H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)