4-N,4-N,10-N,10-N-tetraphenyl-7-[4-(N-phenylanilino)phenyl]-[1]benzothiolo[2,3-b]carbazole-4,10-diamine

C60H42N4S — CID 118122688

IUPAC4-N,4-N,10-N,10-N-tetraphenyl-7-[4-(N-phenylanilino)phenyl]-[1]benzothiolo[2,3-b]carbazole-4,10-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc(-n3c4ccc(N(c5ccccc5)c5ccccc5)cc4c4cc5c(cc43)sc3c(N(c4ccccc4)c4ccccc4)cccc35)cc2)cc1
InChIInChI=1S/C60H42N4S/c1-7-20-43(21-8-1)61(44-22-9-2-10-23-44)49-34-36-50(37-35-49)64-56-39-38-51(62(45-24-11-3-12-25-45)46-26-13-4-14-27-46)40-53(56)54-41-55-52-32-19-33-57(60(52)65-59(55)42-58(54)64)63(47-28-15-5-16-29-47)48-30-17-6-18-31-48/h1-42H
InChIKeyOFSNKWRUUMPGQE-UHFFFAOYSA-N
MW851.09 g/mol
LogP17.56
Rot. Bonds10

About 4-N,4-N,10-N,10-N-tetraphenyl-7-[4-(N-phenylanilino)phenyl]-[1]benzothiolo[2,3-b]carbazole-4,10-diamine

4-N,4-N,10-N,10-N-tetraphenyl-7-[4-(N-phenylanilino)phenyl]-[1]benzothiolo[2,3-b]carbazole-4,10-diamine (PubChem CID 118122688) has the molecular formula C60H42N4S and a molecular weight of 851.09 g/mol. Its IUPAC name is 4-N,4-N,10-N,10-N-tetraphenyl-7-[4-(N-phenylanilino)phenyl]-[1]benzothiolo[2,3-b]carbazole-4,10-diamine.

Molecular Properties

Compound Name4-N,4-N,10-N,10-N-tetraphenyl-7-[4-(N-phenylanilino)phenyl]-[1]benzothiolo[2,3-b]carbazole-4,10-diamine
PubChem CID118122688
Molecular FormulaC60H42N4S
Molecular Weight851.09 g/mol
Exact Mass850.31
IUPAC Name4-N,4-N,10-N,10-N-tetraphenyl-7-[4-(N-phenylanilino)phenyl]-[1]benzothiolo[2,3-b]carbazole-4,10-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc(-n3c4ccc(N(c5ccccc5)c5ccccc5)cc4c4cc5c(cc43)sc3c(N(c4ccccc4)c4ccccc4)cccc35)cc2)cc1
InChIInChI=1S/C60H42N4S/c1-7-20-43(21-8-1)61(44-22-9-2-10-23-44)49-34-36-50(37-35-49)64-56-39-38-51(62(45-24-11-3-12-25-45)46-26-13-4-14-27-46)40-53(56)54-41-55-52-32-19-33-57(60(52)65-59(55)42-58(54)64)63(47-28-15-5-16-29-47)48-30-17-6-18-31-48/h1-42H
InChIKeyOFSNKWRUUMPGQE-UHFFFAOYSA-N
XLogP17.56
TPSA14.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.09
LogP ≤ 517.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-dibenzothiophen-4-yl-N,9-bis(4-phenylphenyl)carbazol-3-amine
CID 129119341
6-bromo-N-dibenzothiophen-4-yl-N,9-diphenylcarbazol-3-amine
CID 129194653
N,N-bis(4-carbazol-9-ylphenyl)-8-phenyldibenzothiophen-4-amine
CID 167110194
N-(4-naphthalen-1-ylnaphthalen-1-yl)-N-naphtho[2,3-b][1]benzothiol-4-yl-9-phenylcarbazol-3-amine
CID 166997335
N,N-diphenyl-11-[3-(N-phenylanilino)phenyl]-[1]benzothiolo[3,2-b]carbazol-8-amine
CID 90050805
N-[4-(2,9-diphenylcarbazol-3-yl)phenyl]-N-phenyldibenzothiophen-4-amine
CID 155051715
6-N-[7-(N-naphthalen-1-ylanilino)dibenzothiophen-2-yl]-2-N,2-N,9-triphenyl-6-N-(4-phenylphenyl)carbazole-2,6-diamine
CID 129194367
1-N,7-N-diphenyl-1-N,7-N-bis(9-phenylcarbazol-3-yl)chrysene-1,7-diamine
CID 170410725
N-[4-(3,5-diphenylphenyl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-4-amine
CID 70808750
9-dibenzothiophen-2-yl-N-dibenzothiophen-4-yl-N,6,8-triphenylcarbazol-3-amine
CID 177286488
N,5-diphenyl-N-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-c]carbazol-2-amine
CID 89448189
N,N-diphenyl-7-[3-(N-phenylanilino)phenyl]-[1]benzothiolo[2,3-b]carbazol-9-amine
CID 90050702

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N,10-N,10-N-tetraphenyl-7-[4-(N-phenylanilino)phenyl]-[1]benzothiolo[2,3-b]carbazole-4,10-diamine?
The IUPAC name of 4-N,4-N,10-N,10-N-tetraphenyl-7-[4-(N-phenylanilino)phenyl]-[1]benzothiolo[2,3-b]carbazole-4,10-diamine (CID 118122688) is 4-N,4-N,10-N,10-N-tetraphenyl-7-[4-(N-phenylanilino)phenyl]-[1]benzothiolo[2,3-b]carbazole-4,10-diamine.
What is the SMILES notation for 4-N,4-N,10-N,10-N-tetraphenyl-7-[4-(N-phenylanilino)phenyl]-[1]benzothiolo[2,3-b]carbazole-4,10-diamine?
The canonical SMILES for 4-N,4-N,10-N,10-N-tetraphenyl-7-[4-(N-phenylanilino)phenyl]-[1]benzothiolo[2,3-b]carbazole-4,10-diamine is c1ccc(N(c2ccccc2)c2ccc(-n3c4ccc(N(c5ccccc5)c5ccccc5)cc4c4cc5c(cc43)sc3c(N(c4ccccc4)c4ccccc4)cccc35)cc2)cc1.
What is the InChIKey of 4-N,4-N,10-N,10-N-tetraphenyl-7-[4-(N-phenylanilino)phenyl]-[1]benzothiolo[2,3-b]carbazole-4,10-diamine?
The InChIKey is OFSNKWRUUMPGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N4S/c1-7-20-43(21-8-1)61(44-22-9-2-10-23-44)49-34-36-50(37-35-49)64-56-39-38-51(62(45-24-11-3-12-25-45)46-26-13-4-14-27-46)40-53(56)54-41-55-52-32-19-33-57(60(52)65-59(55)42-58(54)64)63(47-28-15-5-16-29-47)48-30-17-6-18-31-48/h1-42H.
What are the key properties of 4-N,4-N,10-N,10-N-tetraphenyl-7-[4-(N-phenylanilino)phenyl]-[1]benzothiolo[2,3-b]carbazole-4,10-diamine?
4-N,4-N,10-N,10-N-tetraphenyl-7-[4-(N-phenylanilino)phenyl]-[1]benzothiolo[2,3-b]carbazole-4,10-diamine has a molecular weight of 851.09 g/mol, XLogP of 17.56, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N,10-N,10-N-tetraphenyl-7-[4-(N-phenylanilino)phenyl]-[1]benzothiolo[2,3-b]carbazole-4,10-diamine is sourced from PubChem (CID 118122688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).