cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/weaazhzjjsqdnf-uhfffaoysa-n.1
title: 2-(2-fluoro-4-propylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane
title: InChI=1S/C14H20BFO2/c1-4-5-11-6-7-12(13(16)8-11)15-17-9-14(2,3)10-18-15/h6-8H,4-5,9-10H2,1-3H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C14H20BFO2/c1-4-5-11-6-7-12(13(16)8-11)15-17-9-14(2,3)10-18-15/h6-8H,4-5,9-10H2,1-3H3, and canonical SMILES descriptor[cheminf_000007]: CCCc1ccc(c(c1)F)B1OCC(CO1)(C)C, and by the IUPAC name[cheminf_000107]: 2-(2-fluoro-4-propylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane.
 
 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-45490

 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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000482 | electrospray ionisation mass spectrometry (ESMS)
 
 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/weaazhzjjsqdnf-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (2-(2-fluoro-4-propylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane)
title: InChI=1S/C14H20BFO2/c1-4-5-11-6-7-12(13(16)8-11)15-17-9-14(2,3)10-18-15/h6-8H,4-5,9-10H2,1-3H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/czuuiwpwznridb-fmqucbeesa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ((4E)-4-indeno[2,1-b]thiophen-4-ylideneindeno[2,1-b]thiophene)
title: InChI=1S/C22H12S2/c1-3-7-15-13(5-1)17-9-11-23-21(17)19(15)20-16-8-4-2-6-14(16)18-10-12-24-22(18)20/h1-12H/b20-19+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/czuuiwpwznridb-fmqucbeesa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ((4E)-4-indeno[2,1-b]thiophen-4-ylideneindeno[2,1-b]thiophene)
title: InChI=1S/C22H12S2/c1-3-7-15-13(5-1)17-9-11-23-21(17)19(15)20-16-8-4-2-6-14(16)18-10-12-24-22(18)20/h1-12H/b20-19+

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/czuuiwpwznridb-fmqucbeesa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ((4E)-4-indeno[2,1-b]thiophen-4-ylideneindeno[2,1-b]thiophene)
title: InChI=1S/C22H12S2/c1-3-7-15-13(5-1)17-9-11-23-21(17)19(15)20-16-8-4-2-6-14(16)18-10-12-24-22(18)20/h1-12H/b20-19+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/czuuiwpwznridb-fmqucbeesa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ((4E)-4-indeno[2,1-b]thiophen-4-ylideneindeno[2,1-b]thiophene)
title: InChI=1S/C22H12S2/c1-3-7-15-13(5-1)17-9-11-23-21(17)19(15)20-16-8-4-2-6-14(16)18-10-12-24-22(18)20/h1-12H/b20-19+

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/czuuiwpwznridb-fmqucbeesa-n/chmo0000482
title: electrospray ionisation mass spectrometry (ESMS) ((4E)-4-indeno[2,1-b]thiophen-4-ylideneindeno[2,1-b]thiophene)
title: InChI=1S/C22H12S2/c1-3-7-15-13(5-1)17-9-11-23-21(17)19(15)20-16-8-4-2-6-14(16)18-10-12-24-22(18)20/h1-12H/b20-19+

description: dataset for electrospray ionisation mass spectrometry (ESMS)
DOI: 10.14272/czuuiwpwznridb-fmqucbeesa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ((4E)-4-indeno[2,1-b]thiophen-4-ylideneindeno[2,1-b]thiophene)
title: InChI=1S/C22H12S2/c1-3-7-15-13(5-1)17-9-11-23-21(17)19(15)20-16-8-4-2-6-14(16)18-10-12-24-22(18)20/h1-12H/b20-19+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/czuuiwpwznridb-fmqucbeesa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ((4E)-4-indeno[2,1-b]thiophen-4-ylideneindeno[2,1-b]thiophene)
title: InChI=1S/C22H12S2/c1-3-7-15-13(5-1)17-9-11-23-21(17)19(15)20-16-8-4-2-6-14(16)18-10-12-24-22(18)20/h1-12H/b20-19+

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/czuuiwpwznridb-fmqucbeesa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ((4E)-4-indeno[2,1-b]thiophen-4-ylideneindeno[2,1-b]thiophene)
title: InChI=1S/C22H12S2/c1-3-7-15-13(5-1)17-9-11-23-21(17)19(15)20-16-8-4-2-6-14(16)18-10-12-24-22(18)20/h1-12H/b20-19+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/czuuiwpwznridb-fmqucbeesa-n.1
title: (4E)-4-indeno[2,1-b]thiophen-4-ylideneindeno[2,1-b]thiophene
title: InChI=1S/C22H12S2/c1-3-7-15-13(5-1)17-9-11-23-21(17)19(15)20-16-8-4-2-6-14(16)18-10-12-24-22(18)20/h1-12H/b20-19+

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/C22H12S2/c1-3-7-15-13(5-1)17-9-11-23-21(17)19(15)20-16-8-4-2-6-14(16)18-10-12-24-22(18)20/h1-12H/b20-19+, and canonical SMILES descriptor[cheminf_000007]: c1ccc2-c3c(/C(=C/4\c5ccccc5-c5c4scc5)/c2c1)scc3, and by the IUPAC name[cheminf_000107]: (4E)-4-indeno[2,1-b]thiophen-4-ylideneindeno[2,1-b]thiophene.
 
 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-45601

 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: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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000482 | electrospray ionisation mass spectrometry (ESMS)
 
 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/czuuiwpwznridb-fmqucbeesa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ((4E)-4-indeno[2,1-b]thiophen-4-ylideneindeno[2,1-b]thiophene)
title: InChI=1S/C22H12S2/c1-3-7-15-13(5-1)17-9-11-23-21(17)19(15)20-16-8-4-2-6-14(16)18-10-12-24-22(18)20/h1-12H/b20-19+

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/cjncwmljvgfaek-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ([4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-trimethylsilane)
title: InChI=1S/C14H22BFO2Si/c1-14(2)9-17-15(18-10-14)11-6-7-13(12(16)8-11)19(3,4)5/h6-8H,9-10H2,1-5H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/cjncwmljvgfaek-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ([4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-trimethylsilane)
title: InChI=1S/C14H22BFO2Si/c1-14(2)9-17-15(18-10-14)11-6-7-13(12(16)8-11)19(3,4)5/h6-8H,9-10H2,1-5H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/cjncwmljvgfaek-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ([4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-trimethylsilane)
title: InChI=1S/C14H22BFO2Si/c1-14(2)9-17-15(18-10-14)11-6-7-13(12(16)8-11)19(3,4)5/h6-8H,9-10H2,1-5H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/cjncwmljvgfaek-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ([4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-trimethylsilane)
title: InChI=1S/C14H22BFO2Si/c1-14(2)9-17-15(18-10-14)11-6-7-13(12(16)8-11)19(3,4)5/h6-8H,9-10H2,1-5H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/cjncwmljvgfaek-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ([4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-trimethylsilane)
title: InChI=1S/C14H22BFO2Si/c1-14(2)9-17-15(18-10-14)11-6-7-13(12(16)8-11)19(3,4)5/h6-8H,9-10H2,1-5H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/cjncwmljvgfaek-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ([4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-trimethylsilane)
title: InChI=1S/C14H22BFO2Si/c1-14(2)9-17-15(18-10-14)11-6-7-13(12(16)8-11)19(3,4)5/h6-8H,9-10H2,1-5H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/cjncwmljvgfaek-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ([4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-trimethylsilane)
title: InChI=1S/C14H22BFO2Si/c1-14(2)9-17-15(18-10-14)11-6-7-13(12(16)8-11)19(3,4)5/h6-8H,9-10H2,1-5H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/cjncwmljvgfaek-uhfffaoysa-n.1
title: [4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-trimethylsilane
title: InChI=1S/C14H22BFO2Si/c1-14(2)9-17-15(18-10-14)11-6-7-13(12(16)8-11)19(3,4)5/h6-8H,9-10H2,1-5H3

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/C14H22BFO2Si/c1-14(2)9-17-15(18-10-14)11-6-7-13(12(16)8-11)19(3,4)5/h6-8H,9-10H2,1-5H3, and canonical SMILES descriptor[cheminf_000007]: Fc1cc(ccc1[Si](C)(C)C)B1OCC(CO1)(C)C, and by the IUPAC name[cheminf_000107]: [4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-trimethylsilane.
 
 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-45526

 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:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO: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/cjncwmljvgfaek-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ([4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-trimethylsilane)
title: InChI=1S/C14H22BFO2Si/c1-14(2)9-17-15(18-10-14)11-6-7-13(12(16)8-11)19(3,4)5/h6-8H,9-10H2,1-5H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/bkixxibgpjjrbq-fmqucbeesa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ((4E)-2-bromo-4-indeno[2,1-b]thiophen-4-ylideneindeno[2,1-b]thiophene)
title: InChI=1S/C22H11BrS2/c23-18-11-17-13-6-2-4-8-15(13)20(22(17)25-18)19-14-7-3-1-5-12(14)16-9-10-24-21(16)19/h1-11H/b20-19+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/bkixxibgpjjrbq-fmqucbeesa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ((4E)-2-bromo-4-indeno[2,1-b]thiophen-4-ylideneindeno[2,1-b]thiophene)
title: InChI=1S/C22H11BrS2/c23-18-11-17-13-6-2-4-8-15(13)20(22(17)25-18)19-14-7-3-1-5-12(14)16-9-10-24-21(16)19/h1-11H/b20-19+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/bkixxibgpjjrbq-fmqucbeesa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ((4E)-2-bromo-4-indeno[2,1-b]thiophen-4-ylideneindeno[2,1-b]thiophene)
title: InChI=1S/C22H11BrS2/c23-18-11-17-13-6-2-4-8-15(13)20(22(17)25-18)19-14-7-3-1-5-12(14)16-9-10-24-21(16)19/h1-11H/b20-19+

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.5281/zenodo.14774328
title: Data from the Max Planck WinDarts and Ground Weather Station during the Pallas Cloud Experiment 2022

description: This dataset was collected during the Pallas Cloud Experiment (PaCE) between September 13 and September 28, 2022. It includes measurements of key meteorological variables such as temperature, relative humidity, and pressure, as well as CO₂, volatile organic compounds (VOC), particle concentration (0.3–40 µm), and three-dimensional wind velocity. Geolocation data is also provided.

WinDart measurements were taken in the mixed layer, entrainment zone, and free atmosphere, reaching altitudes of up to 1,550 m, including in-cloud conditions. These observations offer valuable insights into planetary boundary layer dynamics under varying atmospheric conditions.

Measurements were obtained using self-built WinDarts, HeliKites, and a ground-based weather station. This dataset corresponds to Level 1 data, meaning that raw measurements have undergone calibration and log timing corrections, but no further adjustments—such as corrections for platform motion—have been applied. This dataset provides files in NetCDF format.
DOI: 10.14272/bkixxibgpjjrbq-fmqucbeesa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ((4E)-2-bromo-4-indeno[2,1-b]thiophen-4-ylideneindeno[2,1-b]thiophene)
title: InChI=1S/C22H11BrS2/c23-18-11-17-13-6-2-4-8-15(13)20(22(17)25-18)19-14-7-3-1-5-12(14)16-9-10-24-21(16)19/h1-11H/b20-19+

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/bkixxibgpjjrbq-fmqucbeesa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ((4E)-2-bromo-4-indeno[2,1-b]thiophen-4-ylideneindeno[2,1-b]thiophene)
title: InChI=1S/C22H11BrS2/c23-18-11-17-13-6-2-4-8-15(13)20(22(17)25-18)19-14-7-3-1-5-12(14)16-9-10-24-21(16)19/h1-11H/b20-19+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/bkixxibgpjjrbq-fmqucbeesa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ((4E)-2-bromo-4-indeno[2,1-b]thiophen-4-ylideneindeno[2,1-b]thiophene)
title: InChI=1S/C22H11BrS2/c23-18-11-17-13-6-2-4-8-15(13)20(22(17)25-18)19-14-7-3-1-5-12(14)16-9-10-24-21(16)19/h1-11H/b20-19+

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/bkixxibgpjjrbq-fmqucbeesa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ((4E)-2-bromo-4-indeno[2,1-b]thiophen-4-ylideneindeno[2,1-b]thiophene)
title: InChI=1S/C22H11BrS2/c23-18-11-17-13-6-2-4-8-15(13)20(22(17)25-18)19-14-7-3-1-5-12(14)16-9-10-24-21(16)19/h1-11H/b20-19+

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/bkixxibgpjjrbq-fmqucbeesa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ((4E)-2-bromo-4-indeno[2,1-b]thiophen-4-ylideneindeno[2,1-b]thiophene)
title: InChI=1S/C22H11BrS2/c23-18-11-17-13-6-2-4-8-15(13)20(22(17)25-18)19-14-7-3-1-5-12(14)16-9-10-24-21(16)19/h1-11H/b20-19+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/bkixxibgpjjrbq-fmqucbeesa-n.1
title: C22H11BrS2
title: InChI=1S/C22H11BrS2/c23-18-11-17-13-6-2-4-8-15(13)20(22(17)25-18)19-14-7-3-1-5-12(14)16-9-10-24-21(16)19/h1-11H/b20-19+

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/C22H11BrS2/c23-18-11-17-13-6-2-4-8-15(13)20(22(17)25-18)19-14-7-3-1-5-12(14)16-9-10-24-21(16)19/h1-11H/b20-19+, and canonical SMILES descriptor[cheminf_000007]: Brc1sc2c(-c3c(/C/2=C\2/c4ccccc4-c4c2scc4)cccc3)c1, and by the IUPAC name[cheminf_000107]: (4E)-2-bromo-4-indeno[2,1-b]thiophen-4-ylideneindeno[2,1-b]thiophene.
 
 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-45637

 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: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: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:0000482 | electrospray ionisation mass spectrometry (ESMS)
 
 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/bkixxibgpjjrbq-fmqucbeesa-n/chmo0000482
title: electrospray ionisation mass spectrometry (ESMS) ((4E)-2-bromo-4-indeno[2,1-b]thiophen-4-ylideneindeno[2,1-b]thiophene)
title: InChI=1S/C22H11BrS2/c23-18-11-17-13-6-2-4-8-15(13)20(22(17)25-18)19-14-7-3-1-5-12(14)16-9-10-24-21(16)19/h1-11H/b20-19+

description: dataset for electrospray ionisation mass spectrometry (ESMS)
DOI: 10.14272/bfccqfheixeekp-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-(2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
title: InChI=1S/C12H15BF2O2/c1-11(2)12(3,4)17-13(16-11)8-6-5-7-9(14)10(8)15/h5-7H,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/bfccqfheixeekp-uhfffaoysa-n/chmo0000482
title: electrospray ionisation mass spectrometry (ESMS) (2-(2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
title: InChI=1S/C12H15BF2O2/c1-11(2)12(3,4)17-13(16-11)8-6-5-7-9(14)10(8)15/h5-7H,1-4H3

description: dataset for electrospray ionisation mass spectrometry (ESMS)
DOI: 10.14272/bfccqfheixeekp-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (2-(2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
title: InChI=1S/C12H15BF2O2/c1-11(2)12(3,4)17-13(16-11)8-6-5-7-9(14)10(8)15/h5-7H,1-4H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/bfccqfheixeekp-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-(2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
title: InChI=1S/C12H15BF2O2/c1-11(2)12(3,4)17-13(16-11)8-6-5-7-9(14)10(8)15/h5-7H,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/bfccqfheixeekp-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (2-(2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
title: InChI=1S/C12H15BF2O2/c1-11(2)12(3,4)17-13(16-11)8-6-5-7-9(14)10(8)15/h5-7H,1-4H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/bfccqfheixeekp-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) (2-(2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
title: InChI=1S/C12H15BF2O2/c1-11(2)12(3,4)17-13(16-11)8-6-5-7-9(14)10(8)15/h5-7H,1-4H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/bfccqfheixeekp-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (2-(2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
title: InChI=1S/C12H15BF2O2/c1-11(2)12(3,4)17-13(16-11)8-6-5-7-9(14)10(8)15/h5-7H,1-4H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)