1-N,4-N-bis[4-(1-benzothiophen-3-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine

C46H32N2S2 — CID 59720651

IUPAC1-N,4-N-bis[4-(1-benzothiophen-3-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
SMILESc1ccc(N(c2ccc(-c3csc4ccccc34)cc2)c2ccc(N(c3ccccc3)c3ccc(-c4csc5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C46H32N2S2/c1-3-11-35(12-4-1)47(37-23-19-33(20-24-37)43-31-49-45-17-9-7-15-41(43)45)39-27-29-40(30-28-39)48(36-13-5-2-6-14-36)38-25-21-34(22-26-38)44-32-50-46-18-10-8-16-42(44)46/h1-32H
InChIKeyOOVPZHPQBJFENV-UHFFFAOYSA-N
MW676.91 g/mol
LogP14.39
Rot. Bonds8

About 1-N,4-N-bis[4-(1-benzothiophen-3-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine

1-N,4-N-bis[4-(1-benzothiophen-3-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine (PubChem CID 59720651) has the molecular formula C46H32N2S2 and a molecular weight of 676.91 g/mol. Its IUPAC name is 1-N,4-N-bis[4-(1-benzothiophen-3-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis[4-(1-benzothiophen-3-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
PubChem CID59720651
Molecular FormulaC46H32N2S2
Molecular Weight676.91 g/mol
Exact Mass676.20
IUPAC Name1-N,4-N-bis[4-(1-benzothiophen-3-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
SMILESc1ccc(N(c2ccc(-c3csc4ccccc34)cc2)c2ccc(N(c3ccccc3)c3ccc(-c4csc5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C46H32N2S2/c1-3-11-35(12-4-1)47(37-23-19-33(20-24-37)43-31-49-45-17-9-7-15-41(43)45)39-27-29-40(30-28-39)48(36-13-5-2-6-14-36)38-25-21-34(22-26-38)44-32-50-46-18-10-8-16-42(44)46/h1-32H
InChIKeyOOVPZHPQBJFENV-UHFFFAOYSA-N
XLogP14.39
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.91
LogP ≤ 514.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[4-(1-benzothiophen-3-yl)phenyl]-4-N-[4-[4-[4-(1-benzothiophen-3-yl)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine
CID 59720656
N-[4-(1-benzothiophen-3-yl)phenyl]-4-[4-(N-[4-(1-benzothiophen-3-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 59720641
N,N,4-tris[4-(1-benzothiophen-3-yl)phenyl]aniline
CID 164744658
N-[4-(1-benzothiophen-3-yl)phenyl]-N,4-bis(4-naphthalen-2-ylphenyl)aniline;4-[4-(1-benzothiophen-3-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline;N-[4-(1-benzothiophen-3-yl)phenyl]-4-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)aniline;N-[4-(1-benzothiophen-3-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)aniline;N-[4-(1-benzothiophen-3-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]-4-phenylaniline;N,N-bis[4-(1-benzothiophen-3-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 164969729
4-[4-[4-(1-benzothiophen-3-yl)anilino]phenyl]-N-[4-(1-benzothiophen-3-yl)phenyl]aniline;4-bromo-N,N-diphenylaniline;4-(4-bromophenyl)-N,N-diphenylaniline;N-[4-(4-bromophenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 161306184
N-[4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]anilino)phenyl]phenyl]-4-[4-(N-[4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]-N-phenylaniline;4-N-[4-(1-benzothiophen-2-yl)phenyl]-1-N-[4-[4-(N-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]anilino)phenyl]anilino)phenyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;N-[4-(1-benzothiophen-3-yl)phenyl]-4-[4-(N-[4-(1-benzothiophen-3-yl)phenyl]anilino)phenyl]-N-phenylaniline;N-[4-(1-benzothiophen-3-yl)phenyl]-N-[4-[4-(N-[4-(1-benzothiophen-3-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenylaniline
CID 158887917
8-[7-(1-benzothiophen-3-yl)-9,9-dimethylfluoren-2-yl]-N,N-diphenyldibenzothiophen-2-amine
CID 90076251
4-(1-benzothiophen-3-yl)benzaldehyde
CID 3358917
N-[4-(1-benzothiophen-3-yl)phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 118146239
4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 59022081
4-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-(N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59022057
4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline;4-[4-[N-(4-dibenzothiophen-4-ylphenyl)-4-[4-[N-(4-dibenzothiophen-4-ylphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]anilino]phenyl]-N,N-diphenylaniline
CID 158485457

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-(1-benzothiophen-3-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine?
The IUPAC name of 1-N,4-N-bis[4-(1-benzothiophen-3-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine (CID 59720651) is 1-N,4-N-bis[4-(1-benzothiophen-3-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis[4-(1-benzothiophen-3-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis[4-(1-benzothiophen-3-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine is c1ccc(N(c2ccc(-c3csc4ccccc34)cc2)c2ccc(N(c3ccccc3)c3ccc(-c4csc5ccccc45)cc3)cc2)cc1.
What is the InChIKey of 1-N,4-N-bis[4-(1-benzothiophen-3-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine?
The InChIKey is OOVPZHPQBJFENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2S2/c1-3-11-35(12-4-1)47(37-23-19-33(20-24-37)43-31-49-45-17-9-7-15-41(43)45)39-27-29-40(30-28-39)48(36-13-5-2-6-14-36)38-25-21-34(22-26-38)44-32-50-46-18-10-8-16-42(44)46/h1-32H.
What are the key properties of 1-N,4-N-bis[4-(1-benzothiophen-3-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine?
1-N,4-N-bis[4-(1-benzothiophen-3-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine has a molecular weight of 676.91 g/mol, XLogP of 14.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[4-(1-benzothiophen-3-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine is sourced from PubChem (CID 59720651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).