cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/vgqdqjmyuysinz-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (N-(4-iodophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline)
title: InChI=1S/C20H18INO2/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/vgqdqjmyuysinz-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (N-(4-iodophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline)
title: InChI=1S/C20H18INO2/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/vgqdqjmyuysinz-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (N-(4-iodophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline)
title: InChI=1S/C20H18INO2/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/vgqdqjmyuysinz-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (N-(4-iodophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline)
title: InChI=1S/C20H18INO2/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/vgqdqjmyuysinz-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (N-(4-iodophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline)
title: InChI=1S/C20H18INO2/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/zoisyezqrcivdz-uhfffaoysa-n.1
title: N,N-bis(4-bromophenyl)-4-methoxyaniline
title: InChI=1S/C19H15Br2NO/c1-23-19-12-10-18(11-13-19)22(16-6-2-14(20)3-7-16)17-8-4-15(21)5-9-17/h2-13H,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/C19H15Br2NO/c1-23-19-12-10-18(11-13-19)22(16-6-2-14(20)3-7-16)17-8-4-15(21)5-9-17/h2-13H,1H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)N(c1ccc(cc1)Br)c1ccc(cc1)Br, and by the IUPAC name[cheminf_000107]: N,N-bis(4-bromophenyl)-4-methoxyaniline.
 
 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-46717

 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: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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 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/zoisyezqrcivdz-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) (N,N-bis(4-bromophenyl)-4-methoxyaniline)
title: InChI=1S/C19H15Br2NO/c1-23-19-12-10-18(11-13-19)22(16-6-2-14(20)3-7-16)17-8-4-15(21)5-9-17/h2-13H,1H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/zoisyezqrcivdz-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (N,N-bis(4-bromophenyl)-4-methoxyaniline)
title: InChI=1S/C19H15Br2NO/c1-23-19-12-10-18(11-13-19)22(16-6-2-14(20)3-7-16)17-8-4-15(21)5-9-17/h2-13H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/zoisyezqrcivdz-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (N,N-bis(4-bromophenyl)-4-methoxyaniline)
title: InChI=1S/C19H15Br2NO/c1-23-19-12-10-18(11-13-19)22(16-6-2-14(20)3-7-16)17-8-4-15(21)5-9-17/h2-13H,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/zoisyezqrcivdz-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (N,N-bis(4-bromophenyl)-4-methoxyaniline)
title: InChI=1S/C19H15Br2NO/c1-23-19-12-10-18(11-13-19)22(16-6-2-14(20)3-7-16)17-8-4-15(21)5-9-17/h2-13H,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/zoisyezqrcivdz-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (N,N-bis(4-bromophenyl)-4-methoxyaniline)
title: InChI=1S/C19H15Br2NO/c1-23-19-12-10-18(11-13-19)22(16-6-2-14(20)3-7-16)17-8-4-15(21)5-9-17/h2-13H,1H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/zoisyezqrcivdz-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (N,N-bis(4-bromophenyl)-4-methoxyaniline)
title: InChI=1S/C19H15Br2NO/c1-23-19-12-10-18(11-13-19)22(16-6-2-14(20)3-7-16)17-8-4-15(21)5-9-17/h2-13H,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/zoisyezqrcivdz-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (N,N-bis(4-bromophenyl)-4-methoxyaniline)
title: InChI=1S/C19H15Br2NO/c1-23-19-12-10-18(11-13-19)22(16-6-2-14(20)3-7-16)17-8-4-15(21)5-9-17/h2-13H,1H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/ffzhicfahsdfkz-uhfffaoysa-n.3
title: 4,4,5,5-tetramethyl-2-(2-thienyl)-1,3,2-dioxaborolane
title: InChI=1S/C10H15BO2S/c1-9(2)10(3,4)13-11(12-9)8-6-5-7-14-8/h5-7H,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/C10H15BO2S/c1-9(2)10(3,4)13-11(12-9)8-6-5-7-14-8/h5-7H,1-4H3, and canonical SMILES descriptor[cheminf_000007]: CC1(C)OB(OC1(C)C)c1cccs1, and by the IUPAC name[cheminf_000107]: 4,4,5,5-tetramethyl-2-thiophen-2-yl-1,3,2-dioxaborolane.
 
 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-46736

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 66.0 (°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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000594 | 11B nuclear magnetic resonance spectroscopy (11B NMR)
 
 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:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000480 | electron ionisation mass spectrometry (EI-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/ffzhicfahsdfkz-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) (4,4,5,5-tetramethyl-2-thiophen-2-yl-1,3,2-dioxaborolane)
title: InChI=1S/C10H15BO2S/c1-9(2)10(3,4)13-11(12-9)8-6-5-7-14-8/h5-7H,1-4H3

description: dataset for electron ionisation mass spectrometry (EI-MS)
DOI: 10.14272/ffzhicfahsdfkz-uhfffaoysa-n/chmo0000593.2
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4,4,5,5-tetramethyl-2-thiophen-2-yl-1,3,2-dioxaborolane)
title: InChI=1S/C10H15BO2S/c1-9(2)10(3,4)13-11(12-9)8-6-5-7-14-8/h5-7H,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ffzhicfahsdfkz-uhfffaoysa-n/chmo0000594.1
title: 11B nuclear magnetic resonance spectroscopy (11B NMR) (4,4,5,5-tetramethyl-2-thiophen-2-yl-1,3,2-dioxaborolane)
title: InChI=1S/C10H15BO2S/c1-9(2)10(3,4)13-11(12-9)8-6-5-7-14-8/h5-7H,1-4H3

description: dataset for 11B nuclear magnetic resonance spectroscopy (11B NMR)
DOI: 10.14272/ffzhicfahsdfkz-uhfffaoysa-n/chmo0000595.2
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4,4,5,5-tetramethyl-2-thiophen-2-yl-1,3,2-dioxaborolane)
title: InChI=1S/C10H15BO2S/c1-9(2)10(3,4)13-11(12-9)8-6-5-7-14-8/h5-7H,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ffzhicfahsdfkz-uhfffaoysa-n/chmo0000596.2
title: distortionless enhancement with polarization transfer (DEPT) (4,4,5,5-tetramethyl-2-thiophen-2-yl-1,3,2-dioxaborolane)
title: InChI=1S/C10H15BO2S/c1-9(2)10(3,4)13-11(12-9)8-6-5-7-14-8/h5-7H,1-4H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ffzhicfahsdfkz-uhfffaoysa-n/chmo0000630.2
title: infrared absorption spectroscopy (IR) (4,4,5,5-tetramethyl-2-thiophen-2-yl-1,3,2-dioxaborolane)
title: InChI=1S/C10H15BO2S/c1-9(2)10(3,4)13-11(12-9)8-6-5-7-14-8/h5-7H,1-4H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/ffzhicfahsdfkz-uhfffaoysa-n/chmo0001146.1
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (4,4,5,5-tetramethyl-2-thiophen-2-yl-1,3,2-dioxaborolane)
title: InChI=1S/C10H15BO2S/c1-9(2)10(3,4)13-11(12-9)8-6-5-7-14-8/h5-7H,1-4H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ffzhicfahsdfkz-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (4,4,5,5-tetramethyl-2-thiophen-2-yl-1,3,2-dioxaborolane)
title: InChI=1S/C10H15BO2S/c1-9(2)10(3,4)13-11(12-9)8-6-5-7-14-8/h5-7H,1-4H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/xyjcidltsvudle-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) (N,N-bis(4-methoxyphenyl)-4-thiophen-2-ylaniline)
title: InChI=1S/C24H21NO2S/c1-26-22-13-9-20(10-14-22)25(21-11-15-23(27-2)16-12-21)19-7-5-18(6-8-19)24-4-3-17-28-24/h3-17H,1-2H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/xyjcidltsvudle-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (N,N-bis(4-methoxyphenyl)-4-thiophen-2-ylaniline)
title: InChI=1S/C24H21NO2S/c1-26-22-13-9-20(10-14-22)25(21-11-15-23(27-2)16-12-21)19-7-5-18(6-8-19)24-4-3-17-28-24/h3-17H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/xyjcidltsvudle-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (N,N-bis(4-methoxyphenyl)-4-thiophen-2-ylaniline)
title: InChI=1S/C24H21NO2S/c1-26-22-13-9-20(10-14-22)25(21-11-15-23(27-2)16-12-21)19-7-5-18(6-8-19)24-4-3-17-28-24/h3-17H,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/xyjcidltsvudle-uhfffaoysa-n/chmo0001146.1
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (N,N-bis(4-methoxyphenyl)-4-thiophen-2-ylaniline)
title: InChI=1S/C24H21NO2S/c1-26-22-13-9-20(10-14-22)25(21-11-15-23(27-2)16-12-21)19-7-5-18(6-8-19)24-4-3-17-28-24/h3-17H,1-2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/xyjcidltsvudle-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (N,N-bis(4-methoxyphenyl)-4-thiophen-2-ylaniline)
title: InChI=1S/C24H21NO2S/c1-26-22-13-9-20(10-14-22)25(21-11-15-23(27-2)16-12-21)19-7-5-18(6-8-19)24-4-3-17-28-24/h3-17H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/xyjcidltsvudle-uhfffaoysa-n.2
title: N,N-bis(4-methoxyphenyl)-4-(2-thienyl)aniline
title: InChI=1S/C24H21NO2S/c1-26-22-13-9-20(10-14-22)25(21-11-15-23(27-2)16-12-21)19-7-5-18(6-8-19)24-4-3-17-28-24/h3-17H,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/C24H21NO2S/c1-26-22-13-9-20(10-14-22)25(21-11-15-23(27-2)16-12-21)19-7-5-18(6-8-19)24-4-3-17-28-24/h3-17H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)c1cccs1, and by the IUPAC name[cheminf_000107]: N,N-bis(4-methoxyphenyl)-4-thiophen-2-ylaniline.
 
 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-46756

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 115.0 (°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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H 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/xyjcidltsvudle-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) (N,N-bis(4-methoxyphenyl)-4-thiophen-2-ylaniline)
title: InChI=1S/C24H21NO2S/c1-26-22-13-9-20(10-14-22)25(21-11-15-23(27-2)16-12-21)19-7-5-18(6-8-19)24-4-3-17-28-24/h3-17H,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/xyjcidltsvudle-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (N,N-bis(4-methoxyphenyl)-4-thiophen-2-ylaniline)
title: InChI=1S/C24H21NO2S/c1-26-22-13-9-20(10-14-22)25(21-11-15-23(27-2)16-12-21)19-7-5-18(6-8-19)24-4-3-17-28-24/h3-17H,1-2H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/xxcdcffpmmcpee-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) (N-(4-bromophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline)
title: InChI=1S/C20H18BrNO2/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 fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/xxcdcffpmmcpee-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (N-(4-bromophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline)
title: InChI=1S/C20H18BrNO2/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/xxcdcffpmmcpee-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (N-(4-bromophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline)
title: InChI=1S/C20H18BrNO2/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/xxcdcffpmmcpee-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) (N-(4-bromophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline)
title: InChI=1S/C20H18BrNO2/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/xxcdcffpmmcpee-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (N-(4-bromophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline)
title: InChI=1S/C20H18BrNO2/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/xxcdcffpmmcpee-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (N-(4-bromophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline)
title: InChI=1S/C20H18BrNO2/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/xxcdcffpmmcpee-uhfffaoysa-n.2
title: (4-bromophenyl)-bis(4-methoxyphenyl)amine
title: InChI=1S/C20H18BrNO2/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/C20H18BrNO2/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)Br, and by the IUPAC name[cheminf_000107]: N-(4-bromophenyl)-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-45723

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 98.0 (°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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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/xxcdcffpmmcpee-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (N-(4-bromophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline)
title: InChI=1S/C20H18BrNO2/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/marlzalfjnqdej-uhfffaoysa-n.2
title: bis(4-methoxyphenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]amine
title: InChI=1S/C26H30BNO4/c1-25(2)26(3,4)32-27(31-25)19-7-9-20(10-8-19)28(21-11-15-23(29-5)16-12-21)22-13-17-24(30-6)18-14-22/h7-18H,1-6H3

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/C26H30BNO4/c1-25(2)26(3,4)32-27(31-25)19-7-9-20(10-8-19)28(21-11-15-23(29-5)16-12-21)22-13-17-24(30-6)18-14-22/h7-18H,1-6H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C, and by the IUPAC name[cheminf_000107]: N,N-bis(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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-41954

 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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0000594 | 11B nuclear magnetic resonance spectroscopy (11B NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 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/marlzalfjnqdej-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) (N,N-bis(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline)
title: InChI=1S/C26H30BNO4/c1-25(2)26(3,4)32-27(31-25)19-7-9-20(10-8-19)28(21-11-15-23(29-5)16-12-21)22-13-17-24(30-6)18-14-22/h7-18H,1-6H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS)