3-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[3-(9-phenylcarbazol-2-yl)phenyl]-1-N-(4-phenylphenyl)benzene-1,3-diamine

C60H41N3S — CID 158726355

IUPAC3-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[3-(9-phenylcarbazol-2-yl)phenyl]-1-N-(4-phenylphenyl)benzene-1,3-diamine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cccc(N(c4cccc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)c4)c4ccc5c(c4)sc4ccccc45)c3)cc2)cc1
InChIInChI=1S/C60H41N3S/c1-4-16-42(17-5-1)43-30-33-48(34-31-43)61(46-19-6-2-7-20-46)50-24-15-25-51(40-50)62(52-35-37-56-55-27-11-13-29-59(55)64-60(56)41-52)49-23-14-18-44(38-49)45-32-36-54-53-26-10-12-28-57(53)63(58(54)39-45)47-21-8-3-9-22-47/h1-41H
InChIKeyVLVLUSQJJMKHQA-UHFFFAOYSA-N
MW836.08 g/mol
LogP17.43
Rot. Bonds9

About 3-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[3-(9-phenylcarbazol-2-yl)phenyl]-1-N-(4-phenylphenyl)benzene-1,3-diamine

3-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[3-(9-phenylcarbazol-2-yl)phenyl]-1-N-(4-phenylphenyl)benzene-1,3-diamine (PubChem CID 158726355) has the molecular formula C60H41N3S and a molecular weight of 836.08 g/mol. Its IUPAC name is 3-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[3-(9-phenylcarbazol-2-yl)phenyl]-1-N-(4-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[3-(9-phenylcarbazol-2-yl)phenyl]-1-N-(4-phenylphenyl)benzene-1,3-diamine
PubChem CID158726355
Molecular FormulaC60H41N3S
Molecular Weight836.08 g/mol
Exact Mass835.30
IUPAC Name3-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[3-(9-phenylcarbazol-2-yl)phenyl]-1-N-(4-phenylphenyl)benzene-1,3-diamine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cccc(N(c4cccc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)c4)c4ccc5c(c4)sc4ccccc45)c3)cc2)cc1
InChIInChI=1S/C60H41N3S/c1-4-16-42(17-5-1)43-30-33-48(34-31-43)61(46-19-6-2-7-20-46)50-24-15-25-51(40-50)62(52-35-37-56-55-27-11-13-29-59(55)64-60(56)41-52)49-23-14-18-44(38-49)45-32-36-54-53-26-10-12-28-57(53)63(58(54)39-45)47-21-8-3-9-22-47/h1-41H
InChIKeyVLVLUSQJJMKHQA-UHFFFAOYSA-N
XLogP17.43
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.08
LogP ≤ 517.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(9-phenylcarbazol-2-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 129085131
3-N-(8-dibenzothiophen-3-yldibenzothiophen-3-yl)-1-N,1-N-diphenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine;3-N-dibenzothiophen-2-yl-1-N,1-N-diphenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-3-yl]benzene-1,3-diamine;1-N,1-N-diphenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-3-yl]-3-N-(4-phenylphenyl)benzene-1,3-diamine;1-N,3-N-diphenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-3-yl]-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 157137830
methane;N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 159257159
N-[4-[3-[9-(3,5-diphenylphenyl)carbazol-2-yl]phenyl]phenyl]-N-phenyldibenzothiophen-3-amine
CID 118505674
N-[3-(3-carbazol-9-ylphenyl)phenyl]-N-phenyldibenzothiophen-3-amine
CID 167086981
N,N-diphenyl-8-(9-phenylcarbazol-2-yl)dibenzothiophen-3-amine
CID 145430526
N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 155396635
N-naphthalen-1-yl-N-[3-(9-phenylcarbazol-2-yl)phenyl]dibenzothiophen-3-amine
CID 129085135
1-N,1-N,3-N-triphenyl-3-N-[3-(N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-2-yl]anilino)phenyl]benzene-1,3-diamine
CID 164933153
N-[3-(4-carbazol-9-ylphenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 121329672
N-naphthalen-1-yl-N-[3-[3-(9-phenylcarbazol-2-yl)phenyl]phenyl]dibenzothiophen-3-amine
CID 129085119
N-dibenzothiophen-3-yl-9-phenyl-N-[4-(9-phenylcarbazol-2-yl)phenyl]carbazol-4-amine
CID 177077852

Frequently Asked Questions

What is the IUPAC name of 3-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[3-(9-phenylcarbazol-2-yl)phenyl]-1-N-(4-phenylphenyl)benzene-1,3-diamine?
The IUPAC name of 3-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[3-(9-phenylcarbazol-2-yl)phenyl]-1-N-(4-phenylphenyl)benzene-1,3-diamine (CID 158726355) is 3-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[3-(9-phenylcarbazol-2-yl)phenyl]-1-N-(4-phenylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[3-(9-phenylcarbazol-2-yl)phenyl]-1-N-(4-phenylphenyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[3-(9-phenylcarbazol-2-yl)phenyl]-1-N-(4-phenylphenyl)benzene-1,3-diamine is c1ccc(-c2ccc(N(c3ccccc3)c3cccc(N(c4cccc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)c4)c4ccc5c(c4)sc4ccccc45)c3)cc2)cc1.
What is the InChIKey of 3-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[3-(9-phenylcarbazol-2-yl)phenyl]-1-N-(4-phenylphenyl)benzene-1,3-diamine?
The InChIKey is VLVLUSQJJMKHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41N3S/c1-4-16-42(17-5-1)43-30-33-48(34-31-43)61(46-19-6-2-7-20-46)50-24-15-25-51(40-50)62(52-35-37-56-55-27-11-13-29-59(55)64-60(56)41-52)49-23-14-18-44(38-49)45-32-36-54-53-26-10-12-28-57(53)63(58(54)39-45)47-21-8-3-9-22-47/h1-41H.
What are the key properties of 3-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[3-(9-phenylcarbazol-2-yl)phenyl]-1-N-(4-phenylphenyl)benzene-1,3-diamine?
3-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[3-(9-phenylcarbazol-2-yl)phenyl]-1-N-(4-phenylphenyl)benzene-1,3-diamine has a molecular weight of 836.08 g/mol, XLogP of 17.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[3-(9-phenylcarbazol-2-yl)phenyl]-1-N-(4-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 158726355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).