cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/dxibaqpvffvwmb-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C20H16N4O2/c1-3-8-24-18-10-16(12-22)15(11-21)9-17(18)23-19(24)13-4-6-14(7-5-13)20(25)26-2/h4-7,9-10H,3,8H2,1-2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/dxibaqpvffvwmb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C20H16N4O2/c1-3-8-24-18-10-16(12-22)15(11-21)9-17(18)23-19(24)13-4-6-14(7-5-13)20(25)26-2/h4-7,9-10H,3,8H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/dxibaqpvffvwmb-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C20H16N4O2/c1-3-8-24-18-10-16(12-22)15(11-21)9-17(18)23-19(24)13-4-6-14(7-5-13)20(25)26-2/h4-7,9-10H,3,8H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/dxibaqpvffvwmb-uhfffaoysa-n.1
title: methyl 4-(5,6-dicyano-1-propyl-1H-benzo[d]imidazol-2-yl)benzoate
title: InChI=1S/C20H16N4O2/c1-3-8-24-18-10-16(12-22)15(11-21)9-17(18)23-19(24)13-4-6-14(7-5-13)20(25)26-2/h4-7,9-10H,3,8H2,1-2H3

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/C20H16N4O2/c1-3-8-24-18-10-16(12-22)15(11-21)9-17(18)23-19(24)13-4-6-14(7-5-13)20(25)26-2/h4-7,9-10H,3,8H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CCCn1c(nc2c1cc(C#N)c(c2)C#N)c1ccc(cc1)C(=O)OC, 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-29027

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 249.8 (°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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000156 | X-ray diffraction (XRD)
 
 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/dxibaqpvffvwmb-uhfffaoysa-n/chmo0000156
title: X-ray diffraction (XRD) ()
title: InChI=1S/C20H16N4O2/c1-3-8-24-18-10-16(12-22)15(11-21)9-17(18)23-19(24)13-4-6-14(7-5-13)20(25)26-2/h4-7,9-10H,3,8H2,1-2H3

description: dataset for X-ray diffraction (XRD)
DOI: 10.14272/dxibaqpvffvwmb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C20H16N4O2/c1-3-8-24-18-10-16(12-22)15(11-21)9-17(18)23-19(24)13-4-6-14(7-5-13)20(25)26-2/h4-7,9-10H,3,8H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/qfesqsdromkwed-uhfffaoysa-n.1
title: 4,5-dibromopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
title: InChI=1S/C20H12Br2/c21-17-9-15-16(10-18(17)22)20-12-6-2-1-5-11(12)19(15)13-7-3-4-8-14(13)20/h1-10,19-20H

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/C20H12Br2/c21-17-9-15-16(10-18(17)22)20-12-6-2-1-5-11(12)19(15)13-7-3-4-8-14(13)20/h1-10,19-20H, and canonical SMILES descriptor[cheminf_000007]: Brc1cc2c(cc1Br)C1c3c(C2c2c1cccc2)cccc3, and by the IUPAC name[cheminf_000107]: 4,5-dibromopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.
 
 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-29002

 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: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: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/qfesqsdromkwed-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (4,5-dibromopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene)
title: InChI=1S/C20H12Br2/c21-17-9-15-16(10-18(17)22)20-12-6-2-1-5-11(12)19(15)13-7-3-4-8-14(13)20/h1-10,19-20H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/qfesqsdromkwed-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4,5-dibromopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene)
title: InChI=1S/C20H12Br2/c21-17-9-15-16(10-18(17)22)20-12-6-2-1-5-11(12)19(15)13-7-3-4-8-14(13)20/h1-10,19-20H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/qfesqsdromkwed-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4,5-dibromopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene)
title: InChI=1S/C20H12Br2/c21-17-9-15-16(10-18(17)22)20-12-6-2-1-5-11(12)19(15)13-7-3-4-8-14(13)20/h1-10,19-20H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/qfesqsdromkwed-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (4,5-dibromopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene)
title: InChI=1S/C20H12Br2/c21-17-9-15-16(10-18(17)22)20-12-6-2-1-5-11(12)19(15)13-7-3-4-8-14(13)20/h1-10,19-20H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/qfesqsdromkwed-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (4,5-dibromopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene)
title: InChI=1S/C20H12Br2/c21-17-9-15-16(10-18(17)22)20-12-6-2-1-5-11(12)19(15)13-7-3-4-8-14(13)20/h1-10,19-20H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/qfesqsdromkwed-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (4,5-dibromopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene)
title: InChI=1S/C20H12Br2/c21-17-9-15-16(10-18(17)22)20-12-6-2-1-5-11(12)19(15)13-7-3-4-8-14(13)20/h1-10,19-20H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/pjtvvoxjbujbde-uhfffaoysa-n/chmo0000156
title: X-ray diffraction (XRD) (pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4,5-dicarbonitrile)
title: InChI=1S/C22H12N2/c23-11-13-9-19-20(10-14(13)12-24)22-16-6-2-1-5-15(16)21(19)17-7-3-4-8-18(17)22/h1-10,21-22H

description: dataset for X-ray diffraction (XRD)
DOI: 10.14272/pjtvvoxjbujbde-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4,5-dicarbonitrile)
title: InChI=1S/C22H12N2/c23-11-13-9-19-20(10-14(13)12-24)22-16-6-2-1-5-15(16)21(19)17-7-3-4-8-18(17)22/h1-10,21-22H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/pjtvvoxjbujbde-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4,5-dicarbonitrile)
title: InChI=1S/C22H12N2/c23-11-13-9-19-20(10-14(13)12-24)22-16-6-2-1-5-15(16)21(19)17-7-3-4-8-18(17)22/h1-10,21-22H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/pjtvvoxjbujbde-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4,5-dicarbonitrile)
title: InChI=1S/C22H12N2/c23-11-13-9-19-20(10-14(13)12-24)22-16-6-2-1-5-15(16)21(19)17-7-3-4-8-18(17)22/h1-10,21-22H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/pjtvvoxjbujbde-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4,5-dicarbonitrile)
title: InChI=1S/C22H12N2/c23-11-13-9-19-20(10-14(13)12-24)22-16-6-2-1-5-15(16)21(19)17-7-3-4-8-18(17)22/h1-10,21-22H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/pjtvvoxjbujbde-uhfffaoysa-n.1
title: triptycene-4,5-dicarbonitrile
title: InChI=1S/C22H12N2/c23-11-13-9-19-20(10-14(13)12-24)22-16-6-2-1-5-15(16)21(19)17-7-3-4-8-18(17)22/h1-10,21-22H

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/C22H12N2/c23-11-13-9-19-20(10-14(13)12-24)22-16-6-2-1-5-15(16)21(19)17-7-3-4-8-18(17)22/h1-10,21-22H, and canonical SMILES descriptor[cheminf_000007]: N#Cc1cc2C3c4ccccc4C(c2cc1C#N)c1c3cccc1, and by the IUPAC name[cheminf_000107]: pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4,5-dicarbonitrile.
 
 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-29011

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 269.0 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000156 | X-ray diffraction (XRD)
 
 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/pjtvvoxjbujbde-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4,5-dicarbonitrile)
title: InChI=1S/C22H12N2/c23-11-13-9-19-20(10-14(13)12-24)22-16-6-2-1-5-15(16)21(19)17-7-3-4-8-18(17)22/h1-10,21-22H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/pjtvvoxjbujbde-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4,5-dicarbonitrile)
title: InChI=1S/C22H12N2/c23-11-13-9-19-20(10-14(13)12-24)22-16-6-2-1-5-15(16)21(19)17-7-3-4-8-18(17)22/h1-10,21-22H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/dkwnqmrqtkxyqh-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C24H20N2/c1-15-7-16(2)10-19(9-15)21-5-6-22(24(14-26)23(21)13-25)20-11-17(3)8-18(4)12-20/h5-12H,1-4H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/dkwnqmrqtkxyqh-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C24H20N2/c1-15-7-16(2)10-19(9-15)21-5-6-22(24(14-26)23(21)13-25)20-11-17(3)8-18(4)12-20/h5-12H,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/dkwnqmrqtkxyqh-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C24H20N2/c1-15-7-16(2)10-19(9-15)21-5-6-22(24(14-26)23(21)13-25)20-11-17(3)8-18(4)12-20/h5-12H,1-4H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/dkwnqmrqtkxyqh-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C24H20N2/c1-15-7-16(2)10-19(9-15)21-5-6-22(24(14-26)23(21)13-25)20-11-17(3)8-18(4)12-20/h5-12H,1-4H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/dkwnqmrqtkxyqh-uhfffaoysa-n.1
title: 3,6-bis[3,5-bis(methyl)phenyl]benzene-1,2-dicarbonitrile
title: InChI=1S/C24H20N2/c1-15-7-16(2)10-19(9-15)21-5-6-22(24(14-26)23(21)13-25)20-11-17(3)8-18(4)12-20/h5-12H,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/C24H20N2/c1-15-7-16(2)10-19(9-15)21-5-6-22(24(14-26)23(21)13-25)20-11-17(3)8-18(4)12-20/h5-12H,1-4H3, and canonical SMILES descriptor[cheminf_000007]: N#Cc1c(C#N)c(ccc1c1cc(C)cc(c1)C)c1cc(C)cc(c1)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-28027

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 210.4 (°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/dkwnqmrqtkxyqh-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C24H20N2/c1-15-7-16(2)10-19(9-15)21-5-6-22(24(14-26)23(21)13-25)20-11-17(3)8-18(4)12-20/h5-12H,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/aunsjxbptzwxpo-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C14H24Br2O2Si2/c1-17-11-12(18-2)14(20(6,7)8)10(16)9(15)13(11)19(3,4)5/h1-8H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/aunsjxbptzwxpo-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C14H24Br2O2Si2/c1-17-11-12(18-2)14(20(6,7)8)10(16)9(15)13(11)19(3,4)5/h1-8H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/aunsjxbptzwxpo-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C14H24Br2O2Si2/c1-17-11-12(18-2)14(20(6,7)8)10(16)9(15)13(11)19(3,4)5/h1-8H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/aunsjxbptzwxpo-uhfffaoysa-n/chmo0000156
title: X-ray diffraction (XRD) ()
title: InChI=1S/C14H24Br2O2Si2/c1-17-11-12(18-2)14(20(6,7)8)10(16)9(15)13(11)19(3,4)5/h1-8H3

description: dataset for X-ray diffraction (XRD)
DOI: 10.14272/aunsjxbptzwxpo-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C14H24Br2O2Si2/c1-17-11-12(18-2)14(20(6,7)8)10(16)9(15)13(11)19(3,4)5/h1-8H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/aunsjxbptzwxpo-uhfffaoysa-n.1
title: (2,3-dibromo-5,6-dimethoxy-1,4-phenylene)bis(trimethylsilane)
title: InChI=1S/C14H24Br2O2Si2/c1-17-11-12(18-2)14(20(6,7)8)10(16)9(15)13(11)19(3,4)5/h1-8H3

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/C14H24Br2O2Si2/c1-17-11-12(18-2)14(20(6,7)8)10(16)9(15)13(11)19(3,4)5/h1-8H3, and canonical SMILES descriptor[cheminf_000007]: COc1c(OC)c(c(c(c1[Si](C)(C)C)Br)Br)[Si](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-29019

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 96.0 (°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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000156 | X-ray diffraction (XRD)
 
 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/aunsjxbptzwxpo-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H24Br2O2Si2/c1-17-11-12(18-2)14(20(6,7)8)10(16)9(15)13(11)19(3,4)5/h1-8H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/bdstwwjvhjrqhv-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4,5-dimethoxybenzene-1,2-dicarbonitrile)
title: InChI=1S/C10H8N2O2/c1-13-9-3-7(5-11)8(6-12)4-10(9)14-2/h3-4H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/bdstwwjvhjrqhv-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (4,5-dimethoxybenzene-1,2-dicarbonitrile)
title: InChI=1S/C10H8N2O2/c1-13-9-3-7(5-11)8(6-12)4-10(9)14-2/h3-4H,1-2H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/bdstwwjvhjrqhv-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4,5-dimethoxybenzene-1,2-dicarbonitrile)
title: InChI=1S/C10H8N2O2/c1-13-9-3-7(5-11)8(6-12)4-10(9)14-2/h3-4H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/bdstwwjvhjrqhv-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (4,5-dimethoxybenzene-1,2-dicarbonitrile)
title: InChI=1S/C10H8N2O2/c1-13-9-3-7(5-11)8(6-12)4-10(9)14-2/h3-4H,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/bdstwwjvhjrqhv-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (4,5-dimethoxybenzene-1,2-dicarbonitrile)
title: InChI=1S/C10H8N2O2/c1-13-9-3-7(5-11)8(6-12)4-10(9)14-2/h3-4H,1-2H3

description: dataset for infrared absorption spectroscopy (IR)