4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]-N,N-bis[4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]phenyl]aniline

C72H54N4O6S3 — CID 102097666

IUPAC4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]-N,N-bis[4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]phenyl]aniline
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(-c2ccc(N(c3ccc(-c4ccc(-n5c6ccc(OC)cc6c6cc(OC)ccc65)s4)cc3)c3ccc(-c4ccc(-n5c6ccc(OC)cc6c6cc(OC)ccc65)s4)cc3)cc2)s1
InChIInChI=1S/C72H54N4O6S3/c1-77-49-19-25-61-55(37-49)56-38-50(78-2)20-26-62(56)74(61)70-34-31-67(83-70)43-7-13-46(14-8-43)73(47-15-9-44(10-16-47)68-32-35-71(84-68)75-63-27-21-51(79-3)39-57(63)58-40-52(80-4)22-28-64(58)75)48-17-11-45(12-18-48)69-33-36-72(85-69)76-65-29-23-53(81-5)41-59(65)60-42-54(82-6)24-30-66(60)76/h7-42H,1-6H3
InChIKeyBKFMYILJYYPJOB-UHFFFAOYSA-N
MW1167.45 g/mol
LogP19.68
Rot. Bonds15

About 4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]-N,N-bis[4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]phenyl]aniline

4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]-N,N-bis[4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]phenyl]aniline (PubChem CID 102097666) has the molecular formula C72H54N4O6S3 and a molecular weight of 1167.45 g/mol. Its IUPAC name is 4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]-N,N-bis[4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]phenyl]aniline.

Molecular Properties

Compound Name4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]-N,N-bis[4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]phenyl]aniline
PubChem CID102097666
Molecular FormulaC72H54N4O6S3
Molecular Weight1167.45 g/mol
Exact Mass1166.32
IUPAC Name4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]-N,N-bis[4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]phenyl]aniline
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(-c2ccc(N(c3ccc(-c4ccc(-n5c6ccc(OC)cc6c6cc(OC)ccc65)s4)cc3)c3ccc(-c4ccc(-n5c6ccc(OC)cc6c6cc(OC)ccc65)s4)cc3)cc2)s1
InChIInChI=1S/C72H54N4O6S3/c1-77-49-19-25-61-55(37-49)56-38-50(78-2)20-26-62(56)74(61)70-34-31-67(83-70)43-7-13-46(14-8-43)73(47-15-9-44(10-16-47)68-32-35-71(84-68)75-63-27-21-51(79-3)39-57(63)58-40-52(80-4)22-28-64(58)75)48-17-11-45(12-18-48)69-33-36-72(85-69)76-65-29-23-53(81-5)41-59(65)60-42-54(82-6)24-30-66(60)76/h7-42H,1-6H3
InChIKeyBKFMYILJYYPJOB-UHFFFAOYSA-N
XLogP19.68
TPSA73.41 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.45
LogP ≤ 519.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Related Compounds

difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane
CID 139250076
9,9'-(Sulfonylbis(4,1-phenylene))bis(3,6-dimethoxy-9H-carbazole)
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6,6'-(3-((9,9-dimethyl-9h-fluoren-3-yl)(4-methoxyphenyl)amino)thiophene-2,5-diyl)bis(N-(9,9-dimethyl-9h-fluoren-2-yl)-N,9-bis(4-methoxyphenyl)-9h-carbazol-3-amine)
CID 164853834
N-[4-(3-fluorophenyl)phenyl]-2-(6-methoxy-9-phenylcarbazol-2-yl)-N-(4-pyren-2-ylphenyl)thieno[3,2-b]thiophen-5-amine
CID 90194074
3,6-Dimethoxy-9-[2-methyl-6-thiophen-2-yl-4-(trifluoromethyl)phenyl]carbazole
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3-Methoxy-6-methyl-9-[2-methyl-6-thiophen-2-yl-4-(trifluoromethyl)phenyl]carbazole
CID 135209421
3-[3-(3,6-Dimethoxycarbazol-9-yl)phenyl]-4,5-difluoro-6-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)benzene-1,2-dicarbonitrile
CID 138690732
4-Carbazol-9-yl-3-(dimethylamino)-5-phenylbenzonitrile;4-carbazol-9-yl-3,5-dithiophen-2-ylbenzonitrile;bis(4-carbazol-9-yl-3-methylbenzonitrile);bis(4-carbazol-9-yl-3-methyl-5-phenylbenzonitrile);4-carbazol-9-yl-3-phenyl-5-thiophen-2-ylbenzonitrile;bis(3-methoxy-6-methyl-9-[2-methyl-6-thiophen-2-yl-4-(trifluoromethyl)phenyl]carbazole)
CID 158112651
2-Tert-butyl-9-[3-[5-(2-tert-butylcarbazol-9-yl)-2-methylphenyl]-4-(trifluoromethyl)phenyl]carbazole;9-[3-[5-(3,6-dimethoxycarbazol-9-yl)-2-methylphenyl]-4-(trifluoromethyl)phenyl]-3,6-dimethoxycarbazole;3-methoxy-9-[3-[5-(3-methoxycarbazol-9-yl)-2-methylphenyl]-4-(trifluoromethyl)phenyl]carbazole
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Bis(3,6-ditert-butyl-9-[2-methyl-6-phenyl-4-(trifluoromethyl)phenyl]carbazole);3,6-ditert-butyl-9-[2-methyl-6-thiophen-2-yl-4-(trifluoromethyl)phenyl]carbazole;3,6-ditert-butyl-9-[2-methyl-4-(trifluoromethyl)phenyl]carbazole;3-methoxy-6-methyl-9-[2-methyl-4-(trifluoromethyl)phenyl]carbazole
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CID 173721698
2-(9-Ethyl-6-methoxycarbazol-3-yl)-1,3-benzothiazole
CID 155929743

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]-N,N-bis[4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]phenyl]aniline?
The IUPAC name of 4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]-N,N-bis[4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]phenyl]aniline (CID 102097666) is 4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]-N,N-bis[4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]phenyl]aniline.
What is the SMILES notation for 4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]-N,N-bis[4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]phenyl]aniline?
The canonical SMILES for 4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]-N,N-bis[4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]phenyl]aniline is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(-c2ccc(N(c3ccc(-c4ccc(-n5c6ccc(OC)cc6c6cc(OC)ccc65)s4)cc3)c3ccc(-c4ccc(-n5c6ccc(OC)cc6c6cc(OC)ccc65)s4)cc3)cc2)s1.
What is the InChIKey of 4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]-N,N-bis[4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]phenyl]aniline?
The InChIKey is BKFMYILJYYPJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H54N4O6S3/c1-77-49-19-25-61-55(37-49)56-38-50(78-2)20-26-62(56)74(61)70-34-31-67(83-70)43-7-13-46(14-8-43)73(47-15-9-44(10-16-47)68-32-35-71(84-68)75-63-27-21-51(79-3)39-57(63)58-40-52(80-4)22-28-64(58)75)48-17-11-45(12-18-48)69-33-36-72(85-69)76-65-29-23-53(81-5)41-59(65)60-42-54(82-6)24-30-66(60)76/h7-42H,1-6H3.
What are the key properties of 4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]-N,N-bis[4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]phenyl]aniline?
4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]-N,N-bis[4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]phenyl]aniline has a molecular weight of 1167.45 g/mol, XLogP of 19.68, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]-N,N-bis[4-[5-(3,6-dimethoxycarbazol-9-yl)thiophen-2-yl]phenyl]aniline is sourced from PubChem (CID 102097666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).