cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/csmomsmroqlhbt-uhfffaoysa-n.1
title: 4,16-di(4-(2-(3,4-ethylenedioxy)thienyl)-N,N-bis(4-methoxyphenyl)aniline)[2.2]paracyclophane
title: InChI=1S/C68H58N2O8S2/c1-71-55-29-21-51(22-30-55)69(52-23-31-56(72-2)32-24-52)49-17-13-47(14-18-49)65-61-63(77-39-37-75-61)67(79-65)59-41-43-5-9-45(59)11-7-44-6-10-46(12-8-43)60(42-44)68-64-62(76-38-40-78-64)66(80-68)48-15-19-50(20-16-48)70(53-25-33-57(73-3)34-26-53)54-27-35-58(74-4)36-28-54/h5-6,9-10,13-36,41-42H,7-8,11-12,37-40H2,1-4H3

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/C68H58N2O8S2/c1-71-55-29-21-51(22-30-55)69(52-23-31-56(72-2)32-24-52)49-17-13-47(14-18-49)65-61-63(77-39-37-75-61)67(79-65)59-41-43-5-9-45(59)11-7-44-6-10-46(12-8-43)60(42-44)68-64-62(76-38-40-78-64)66(80-68)48-15-19-50(20-16-48)70(53-25-33-57(73-3)34-26-53)54-27-35-58(74-4)36-28-54/h5-6,9-10,13-36,41-42H,7-8,11-12,37-40H2,1-4H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)c1sc(c2c1OCCO2)c1cc2CCc3ccc(CCc1cc2)cc3c1sc(c2c1OCCO2)c1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)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-28427 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 400.0 (°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:0000470 | mass spectrometry (MS) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/csmomsmroqlhbt-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C68H58N2O8S2/c1-71-55-29-21-51(22-30-55)69(52-23-31-56(72-2)32-24-52)49-17-13-47(14-18-49)65-61-63(77-39-37-75-61)67(79-65)59-41-43-5-9-45(59)11-7-44-6-10-46(12-8-43)60(42-44)68-64-62(76-38-40-78-64)66(80-68)48-15-19-50(20-16-48)70(53-25-33-57(73-3)34-26-53)54-27-35-58(74-4)36-28-54/h5-6,9-10,13-36,41-42H,7-8,11-12,37-40H2,1-4H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2944, 2924, 2832, 1606, 1589, 1521, 1503, 1493, 1460, 1452, 1438, 1402, 1360, 1317, 1290, 1261, 1238, 1191, 1181, 1164, 1132, 1105, 1085, 1033, 990, 976, 958, 938, 915, 895, 864, 840, 823, 810, 782, 730, 707, 679, 663, 645, 637, 598, 592, 574, 551, 528 cm–1.
DOI: 10.14272/csmomsmroqlhbt-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C68H58N2O8S2/c1-71-55-29-21-51(22-30-55)69(52-23-31-56(72-2)32-24-52)49-17-13-47(14-18-49)65-61-63(77-39-37-75-61)67(79-65)59-41-43-5-9-45(59)11-7-44-6-10-46(12-8-43)60(42-44)68-64-62(76-38-40-78-64)66(80-68)48-15-19-50(20-16-48)70(53-25-33-57(73-3)34-26-53)54-27-35-58(74-4)36-28-54/h5-6,9-10,13-36,41-42H,7-8,11-12,37-40H2,1-4H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/csmomsmroqlhbt-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C68H58N2O8S2/c1-71-55-29-21-51(22-30-55)69(52-23-31-56(72-2)32-24-52)49-17-13-47(14-18-49)65-61-63(77-39-37-75-61)67(79-65)59-41-43-5-9-45(59)11-7-44-6-10-46(12-8-43)60(42-44)68-64-62(76-38-40-78-64)66(80-68)48-15-19-50(20-16-48)70(53-25-33-57(73-3)34-26-53)54-27-35-58(74-4)36-28-54/h5-6,9-10,13-36,41-42H,7-8,11-12,37-40H2,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 155.8 (4C), 147.3 (2C), 147.2 (2C), 140.9 (4C) , 140.0 (2C), 138.5 (2C), 137.2 (2C), 136.9 (2C), 134.8 (2C), 133.1 (2C), 130.1 (2C), 126.7 (4C), 126.4 (8C), 125.5 (2C), 121.0 (4C), 116.7 (2C), 115.2 (2C), 114.7 (8C), 64.7 (2C), 64.5 (2C), 55.5 (4C), 34.7 (2C), 34.5 (2C).
DOI: 10.14272/csmomsmroqlhbt-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C68H58N2O8S2/c1-71-55-29-21-51(22-30-55)69(52-23-31-56(72-2)32-24-52)49-17-13-47(14-18-49)65-61-63(77-39-37-75-61)67(79-65)59-41-43-5-9-45(59)11-7-44-6-10-46(12-8-43)60(42-44)68-64-62(76-38-40-78-64)66(80-68)48-15-19-50(20-16-48)70(53-25-33-57(73-3)34-26-53)54-27-35-58(74-4)36-28-54/h5-6,9-10,13-36,41-42H,7-8,11-12,37-40H2,1-4H3

description: dataset for mass spectrometry (MS) ESI (m/z): 1095/1094 (30/39) [M]+, 548/547 (71/100) [M/2]+; HRMS–ESI (m/z): [M]+ calcd for C68H58N2O8S2, 1094.3635; found, 1094.3631.
DOI: 10.14272/whsoxnxklmpmcn-uhfffaoysa-n.1
title: 4,16-di(9 (4 (2-thienyl)phenyl)carbazole)[2.2]paracyclophane
title: InChI=1S/C60H42N2S2/c1-5-13-53-47(9-1)48-10-2-6-14-54(48)61(53)45-29-25-43(26-30-45)57-33-35-59(63-57)51-37-39-17-21-41(51)23-19-40-18-22-42(24-20-39)52(38-40)60-36-34-58(64-60)44-27-31-46(32-28-44)62-55-15-7-3-11-49(55)50-12-4-8-16-56(50)62/h1-18,21-22,25-38H,19-20,23-24H2

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/C60H42N2S2/c1-5-13-53-47(9-1)48-10-2-6-14-54(48)61(53)45-29-25-43(26-30-45)57-33-35-59(63-57)51-37-39-17-21-41(51)23-19-40-18-22-42(24-20-39)52(38-40)60-36-34-58(64-60)44-27-31-46(32-28-44)62-55-15-7-3-11-49(55)50-12-4-8-16-56(50)62/h1-18,21-22,25-38H,19-20,23-24H2, and canonical SMILES descriptor[cheminf_000007]: c1ccc2c(c1)n(c1ccc(cc1)c1ccc(s1)c1cc3CCc4ccc(CCc1cc3)cc4c1ccc(s1)c1ccc(cc1)n1c3ccccc3c3c1cccc3)c1c2cccc1, 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-28392 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 400.0 (°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:0001071 | heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY) 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/whsoxnxklmpmcn-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C60H42N2S2/c1-5-13-53-47(9-1)48-10-2-6-14-54(48)61(53)45-29-25-43(26-30-45)57-33-35-59(63-57)51-37-39-17-21-41(51)23-19-40-18-22-42(24-20-39)52(38-40)60-36-34-58(64-60)44-27-31-46(32-28-44)62-55-15-7-3-11-49(55)50-12-4-8-16-56(50)62/h1-18,21-22,25-38H,19-20,23-24H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 144.2 (2C), 143.0 (2C), 140.8 (4C), 140.2 (2C), 137.3 (2C), 136.8 (2C), 135.1 (2C), 134.8 (2C), 133.5 (2C), 133.3 (2C), 129.9 (2C), 127.5 (4C), 127.3 (2C), 126.9 (4C), 126.0 (4C), 124.2 (2C), 123.5 (4C), 120.4 (4C), 120.1 (4C), 109.8 (4C), 34.5 (2C), 34.2 (2C).
DOI: 10.14272/whsoxnxklmpmcn-uhfffaoysa-n/chmo0001071
title: heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY) ()
title: InChI=1S/C60H42N2S2/c1-5-13-53-47(9-1)48-10-2-6-14-54(48)61(53)45-29-25-43(26-30-45)57-33-35-59(63-57)51-37-39-17-21-41(51)23-19-40-18-22-42(24-20-39)52(38-40)60-36-34-58(64-60)44-27-31-46(32-28-44)62-55-15-7-3-11-49(55)50-12-4-8-16-56(50)62/h1-18,21-22,25-38H,19-20,23-24H2

description: dataset for heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY)
DOI: 10.14272/whsoxnxklmpmcn-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C60H42N2S2/c1-5-13-53-47(9-1)48-10-2-6-14-54(48)61(53)45-29-25-43(26-30-45)57-33-35-59(63-57)51-37-39-17-21-41(51)23-19-40-18-22-42(24-20-39)52(38-40)60-36-34-58(64-60)44-27-31-46(32-28-44)62-55-15-7-3-11-49(55)50-12-4-8-16-56(50)62/h1-18,21-22,25-38H,19-20,23-24H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3043, 2919, 2847, 1623, 1598, 1540, 1511, 1489, 1479, 1449, 1415, 1402, 1363, 1346, 1333, 1316, 1300, 1273, 1230, 1204, 1187, 1170, 1149, 1118, 1109, 1060, 1016, 999, 914, 901, 834, 820, 802, 745, 721, 686, 671, 653, 643, 625, 565, 531 cm–1.
DOI: 10.14272/whsoxnxklmpmcn-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C60H42N2S2/c1-5-13-53-47(9-1)48-10-2-6-14-54(48)61(53)45-29-25-43(26-30-45)57-33-35-59(63-57)51-37-39-17-21-41(51)23-19-40-18-22-42(24-20-39)52(38-40)60-36-34-58(64-60)44-27-31-46(32-28-44)62-55-15-7-3-11-49(55)50-12-4-8-16-56(50)62/h1-18,21-22,25-38H,19-20,23-24H2

description: dataset for mass spectrometry (MS) ESI (m/z): 855/854 (20/31) [M]+, 684/683/682/681 (13/29/45/100), 564 (12), 448 (10), 428/427 (15/24), 316 (28), 289/288 (12/66), 282 (10), 123 (12); HRMS–ESI (m/z): [M]+ calcd for C60H42N2S2, 854.2789; found, 854.2771.
DOI: 10.14272/whsoxnxklmpmcn-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C60H42N2S2/c1-5-13-53-47(9-1)48-10-2-6-14-54(48)61(53)45-29-25-43(26-30-45)57-33-35-59(63-57)51-37-39-17-21-41(51)23-19-40-18-22-42(24-20-39)52(38-40)60-36-34-58(64-60)44-27-31-46(32-28-44)62-55-15-7-3-11-49(55)50-12-4-8-16-56(50)62/h1-18,21-22,25-38H,19-20,23-24H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.20–8.18 (m, 4H), 7.97–7.94 (m, 4H), 7.67–7.64 (m, 4H), 7.52–7.44 (m, 10H), 7.35–7.31 (m, 4H), 7.19 (d, J = 3.5 Hz, 2H), 6.88 (dd, J = 1.8 Hz, J = 7.8 Hz, 2H), 6.77 (d, J = 1.8 Hz, 2H), 6.70 (d, J = 7.8 Hz, 2H), 3.92–3.86 (m, 2H), 3.11–3.04 (m, 2H), 3.02–2.99 (m, 4H). Impurities: water from CDCl3 at 1.56 ppm, cyclohexane at 1.44 ppm, silicon grease at 0.08 ppm.
DOI: 10.14272/vsmlpipfggprrp-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C76H78N2S2/c1-73(2,3)57-25-37-63(38-26-57)77(64-39-27-58(28-40-64)74(4,5)6)61-33-21-55(22-34-61)69-45-47-71(79-69)67-49-51-13-17-53(67)19-15-52-14-18-54(20-16-51)68(50-52)72-48-46-70(80-72)56-23-35-62(36-24-56)78(65-41-29-59(30-42-65)75(7,8)9)66-43-31-60(32-44-66)76(10,11)12/h13-14,17-18,21-50H,15-16,19-20H2,1-12H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3031, 2959, 2927, 2901, 2864, 1598, 1538, 1504, 1479, 1460, 1395, 1363, 1320, 1298, 1288, 1265, 1203, 1181, 1108, 1062, 1016, 955, 899, 826, 799, 752, 737, 722, 652, 581, 574, 564, 552, 543 cm–1.
DOI: 10.14272/vsmlpipfggprrp-uhfffaoysa-n.1
title: 4,16-Di(4-(2-thienyl)-N,N-bis(4-tert-butylphenyl)aniline)[2.2]paracyclophane
title: InChI=1S/C76H78N2S2/c1-73(2,3)57-25-37-63(38-26-57)77(64-39-27-58(28-40-64)74(4,5)6)61-33-21-55(22-34-61)69-45-47-71(79-69)67-49-51-13-17-53(67)19-15-52-14-18-54(20-16-51)68(50-52)72-48-46-70(80-72)56-23-35-62(36-24-56)78(65-41-29-59(30-42-65)75(7,8)9)66-43-31-60(32-44-66)76(10,11)12/h13-14,17-18,21-50H,15-16,19-20H2,1-12H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C76H78N2S2/c1-73(2,3)57-25-37-63(38-26-57)77(64-39-27-58(28-40-64)74(4,5)6)61-33-21-55(22-34-61)69-45-47-71(79-69)67-49-51-13-17-53(67)19-15-52-14-18-54(20-16-51)68(50-52)72-48-46-70(80-72)56-23-35-62(36-24-56)78(65-41-29-59(30-42-65)75(7,8)9)66-43-31-60(32-44-66)76(10,11)12/h13-14,17-18,21-50H,15-16,19-20H2,1-12H3, and canonical SMILES descriptor[cheminf_000007]: CC(c1ccc(cc1)N(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)c1ccc(s1)c1cc2CCc3ccc(CCc1cc2)cc3c1ccc(s1)c1ccc(cc1)N(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)(C)C, and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-28385 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 400.0 (°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:0001071 | heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY) 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/vsmlpipfggprrp-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C76H78N2S2/c1-73(2,3)57-25-37-63(38-26-57)77(64-39-27-58(28-40-64)74(4,5)6)61-33-21-55(22-34-61)69-45-47-71(79-69)67-49-51-13-17-53(67)19-15-52-14-18-54(20-16-51)68(50-52)72-48-46-70(80-72)56-23-35-62(36-24-56)78(65-41-29-59(30-42-65)75(7,8)9)66-43-31-60(32-44-66)76(10,11)12/h13-14,17-18,21-50H,15-16,19-20H2,1-12H3

description: dataset for mass spectrometry (MS) ESI (m/z): 1085/1084/1083 (13/37/45) [M]+, 645 (21), 542/541 (68/78), 440/439 (31/100), 316 (20), 288 (55); HRMS–ESI (m/z): [M]+ calcd for C76H78N2S2, 1082.5606; found, 1082.5585.
DOI: 10.14272/vsmlpipfggprrp-uhfffaoysa-n/chmo0001071
title: heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY) ()
title: InChI=1S/C76H78N2S2/c1-73(2,3)57-25-37-63(38-26-57)77(64-39-27-58(28-40-64)74(4,5)6)61-33-21-55(22-34-61)69-45-47-71(79-69)67-49-51-13-17-53(67)19-15-52-14-18-54(20-16-51)68(50-52)72-48-46-70(80-72)56-23-35-62(36-24-56)78(65-41-29-59(30-42-65)75(7,8)9)66-43-31-60(32-44-66)76(10,11)12/h13-14,17-18,21-50H,15-16,19-20H2,1-12H3

description: dataset for heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY)
DOI: 10.14272/vsmlpipfggprrp-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C76H78N2S2/c1-73(2,3)57-25-37-63(38-26-57)77(64-39-27-58(28-40-64)74(4,5)6)61-33-21-55(22-34-61)69-45-47-71(79-69)67-49-51-13-17-53(67)19-15-52-14-18-54(20-16-51)68(50-52)72-48-46-70(80-72)56-23-35-62(36-24-56)78(65-41-29-59(30-42-65)75(7,8)9)66-43-31-60(32-44-66)76(10,11)12/h13-14,17-18,21-50H,15-16,19-20H2,1-12H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.57–7.54 (m, 4H), 7.31–7.27 (m, 10H), 7.12–7.07 (m, 14H), 6.81–6.79 (m, 2H), 6.69 (d, J = 1.3 Hz, 2H), 6.62 (d, J = 7.8 Hz, 2H), 3.86–3.80 (m, 2H), 3.03–2.97 (m, 2H), 2.96–2.92 (m, 4H), 1.34 (s, 36H). Impurities: water from CDCl3 at 1.54 ppm.
DOI: 10.14272/vsmlpipfggprrp-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C76H78N2S2/c1-73(2,3)57-25-37-63(38-26-57)77(64-39-27-58(28-40-64)74(4,5)6)61-33-21-55(22-34-61)69-45-47-71(79-69)67-49-51-13-17-53(67)19-15-52-14-18-54(20-16-51)68(50-52)72-48-46-70(80-72)56-23-35-62(36-24-56)78(65-41-29-59(30-42-65)75(7,8)9)66-43-31-60(32-44-66)76(10,11)12/h13-14,17-18,21-50H,15-16,19-20H2,1-12H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 147.6 (2C), 145.9 (4C), 144.8 (4C), 144.2 (2C), 142.5 (2C), 140.1 (2C), 137.1 (2C), 135.0 (2C), 133.2 (2C), 129.6 (2C), 127.8 (2C), 127.7 (2C), 127.0 (2C), 126.2 (4C), 126.1 (8C), 124.1 (8C), 123.0 (4C), 122.5 (2C), 34.4 (2C), 34.3 (2C), 34.2 (4C), 31.4 (12C).
DOI: 10.14272/fmygrwyrjaiblr-uhfffaoysa-n.1
title: 4,16-di(4-(2-thienyl)-N,N-bis(phenyl)aniline)[2.2]paracyclophane
title: InChI=1S/C60H46N2S2/c1-5-13-49(14-6-1)61(50-15-7-2-8-16-50)53-33-29-47(30-34-53)57-37-39-59(63-57)55-41-43-21-25-45(55)27-23-44-22-26-46(28-24-43)56(42-44)60-40-38-58(64-60)48-31-35-54(36-32-48)62(51-17-9-3-10-18-51)52-19-11-4-12-20-52/h1-22,25-26,29-42H,23-24,27-28H2

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/C60H46N2S2/c1-5-13-49(14-6-1)61(50-15-7-2-8-16-50)53-33-29-47(30-34-53)57-37-39-59(63-57)55-41-43-21-25-45(55)27-23-44-22-26-46(28-24-43)56(42-44)60-40-38-58(64-60)48-31-35-54(36-32-48)62(51-17-9-3-10-18-51)52-19-11-4-12-20-52/h1-22,25-26,29-42H,23-24,27-28H2, and canonical SMILES descriptor[cheminf_000007]: c1ccc(cc1)N(c1ccccc1)c1ccc(cc1)c1ccc(s1)c1cc2CCc3ccc(CCc1cc2)cc3c1ccc(s1)c1ccc(cc1)N(c1ccccc1)c1ccccc1, 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-28357 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 405.0 (°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:0001071 | heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY) 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/fmygrwyrjaiblr-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C60H46N2S2/c1-5-13-49(14-6-1)61(50-15-7-2-8-16-50)53-33-29-47(30-34-53)57-37-39-59(63-57)55-41-43-21-25-45(55)27-23-44-22-26-46(28-24-43)56(42-44)60-40-38-58(64-60)48-31-35-54(36-32-48)62(51-17-9-3-10-18-51)52-19-11-4-12-20-52/h1-22,25-26,29-42H,23-24,27-28H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.60–7.56 (m, 4H), 7.32–7.31 (m, 2H), 7.30–7.28 (m, 8H), 7.17–7.12 (m, 12H), 7.09–7.04 (m, 6H), 6.80 (dd, J = 1.8 Hz, J = 7.8 Hz, 2H), 6.69 (d, J = 1.8 Hz, 2H), 6.63 (d, J = 7.8 Hz, 2H), 3.87–3.80 (m, 2H), 3.04–2.98 (m, 2H), 2.97–2.92 (m, 4H). Impurities: water from CDCl3 at 1.56 ppm, grease at 1.27 ppm, silicon grease at 0.08 ppm.
DOI: 10.14272/fmygrwyrjaiblr-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C60H46N2S2/c1-5-13-49(14-6-1)61(50-15-7-2-8-16-50)53-33-29-47(30-34-53)57-37-39-59(63-57)55-41-43-21-25-45(55)27-23-44-22-26-46(28-24-43)56(42-44)60-40-38-58(64-60)48-31-35-54(36-32-48)62(51-17-9-3-10-18-51)52-19-11-4-12-20-52/h1-22,25-26,29-42H,23-24,27-28H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 147.5 (4C), 147.2 (2C), 143.9 (2C), 142.8 (2C), 140.1 (2C), 137.1 (2C), 135.0 (2C), 135.0 (2C), 133.2 (2C), 129.6 (2C), 129.3 (8C), 128.6 (2C), 127.0 (2C), 126.4 (4C), 124.4 (8C), 123.9 (4C), 123.1 (4C), 122.8 (2C), 34.4 (2C), 34.2 (2C).
DOI: 10.14272/fmygrwyrjaiblr-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C60H46N2S2/c1-5-13-49(14-6-1)61(50-15-7-2-8-16-50)53-33-29-47(30-34-53)57-37-39-59(63-57)55-41-43-21-25-45(55)27-23-44-22-26-46(28-24-43)56(42-44)60-40-38-58(64-60)48-31-35-54(36-32-48)62(51-17-9-3-10-18-51)52-19-11-4-12-20-52/h1-22,25-26,29-42H,23-24,27-28H2

description: dataset for mass spectrometry (MS) ESI (m/z): 860/859/858 (18/64/100) [M]+, 698/697 (11/24), 610/609 (12/26), 534/533 (17/43), 489/488 (22/59), 430/429 (56/85), 327 (23); HRMS–ESI (m/z): [M]+ calcd for C60H46N2S2, 858.3102; found, 858.3094.
DOI: 10.14272/fmygrwyrjaiblr-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C60H46N2S2/c1-5-13-49(14-6-1)61(50-15-7-2-8-16-50)53-33-29-47(30-34-53)57-37-39-59(63-57)55-41-43-21-25-45(55)27-23-44-22-26-46(28-24-43)56(42-44)60-40-38-58(64-60)48-31-35-54(36-32-48)62(51-17-9-3-10-18-51)52-19-11-4-12-20-52/h1-22,25-26,29-42H,23-24,27-28H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3058, 3029, 2968, 2925, 2885, 2847, 1587, 1540, 1507, 1485, 1460, 1451, 1401, 1312, 1289, 1268, 1207, 1188, 1177, 1153, 1109, 1072, 1057, 1026, 994, 948, 897, 823, 800, 745, 725, 693, 666, 654, 639, 615, 595, 567 cm–1.
DOI: 10.14272/fmygrwyrjaiblr-uhfffaoysa-n/chmo0001071
title: heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY) ()
title: InChI=1S/C60H46N2S2/c1-5-13-49(14-6-1)61(50-15-7-2-8-16-50)53-33-29-47(30-34-53)57-37-39-59(63-57)55-41-43-21-25-45(55)27-23-44-22-26-46(28-24-43)56(42-44)60-40-38-58(64-60)48-31-35-54(36-32-48)62(51-17-9-3-10-18-51)52-19-11-4-12-20-52/h1-22,25-26,29-42H,23-24,27-28H2

description: dataset for heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY)
DOI: 10.14272/xxgghehnqkjobo-uhfffaoysa-n/chmo0001071
title: heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY) (N,N-diphenyl-4-thiophen-2-ylaniline)
title: InChI=1S/C22H17NS/c1-3-8-19(9-4-1)23(20-10-5-2-6-11-20)21-15-13-18(14-16-21)22-12-7-17-24-22/h1-17H

description: dataset for heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY)