2-[3-(N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]-N,N-diphenylaniline

C48H34N2S — CID 167086686

IUPAC2-[3-(N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccc(-c3cccc4c3sc3ccccc34)cc2)c2cccc(-c3ccccc3N(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C48H34N2S/c1-4-17-37(18-5-1)49(40-32-30-35(31-33-40)43-26-15-27-45-44-25-11-13-29-47(44)51-48(43)45)41-23-14-16-36(34-41)42-24-10-12-28-46(42)50(38-19-6-2-7-20-38)39-21-8-3-9-22-39/h1-34H
InChIKeyQYHMLGRBKYQQJI-UHFFFAOYSA-N
MW670.88 g/mol
LogP14.33
Rot. Bonds8

About 2-[3-(N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]-N,N-diphenylaniline

2-[3-(N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]-N,N-diphenylaniline (PubChem CID 167086686) has the molecular formula C48H34N2S and a molecular weight of 670.88 g/mol. Its IUPAC name is 2-[3-(N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name2-[3-(N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]-N,N-diphenylaniline
PubChem CID167086686
Molecular FormulaC48H34N2S
Molecular Weight670.88 g/mol
Exact Mass670.24
IUPAC Name2-[3-(N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccc(-c3cccc4c3sc3ccccc34)cc2)c2cccc(-c3ccccc3N(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C48H34N2S/c1-4-17-37(18-5-1)49(40-32-30-35(31-33-40)43-26-15-27-45-44-25-11-13-29-47(44)51-48(43)45)41-23-14-16-36(34-41)42-24-10-12-28-46(42)50(38-19-6-2-7-20-38)39-21-8-3-9-22-39/h1-34H
InChIKeyQYHMLGRBKYQQJI-UHFFFAOYSA-N
XLogP14.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.88
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 167086291
4-N-(3-dibenzothiophen-4-ylphenyl)-4-N-naphthalen-1-yl-1-N,1-N-diphenylbenzene-1,4-diamine
CID 121323913
3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine
CID 146579378
N-(3-dibenzothiophen-4-ylphenyl)-2-naphthalen-1-yl-N-(4-phenylphenyl)aniline
CID 168767151
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-phenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-2-(4-phenylphenyl)aniline
CID 158744842
N-(4-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-1-ylphenyl)-6-phenyldibenzothiophen-4-amine
CID 167397362
4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 59022081
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(3,4-diphenylphenyl)phenyl]-2-phenylaniline
CID 164831950
3-dibenzothiophen-4-yl-N,N-bis(4-naphthalen-1-ylphenyl)aniline
CID 168766727
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172500791
2-dibenzothiophen-4-yl-N-phenyl-N-(4-phenylphenyl)aniline
CID 129274012
4-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-(N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59022057

Frequently Asked Questions

What is the IUPAC name of 2-[3-(N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]-N,N-diphenylaniline?
The IUPAC name of 2-[3-(N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]-N,N-diphenylaniline (CID 167086686) is 2-[3-(N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]-N,N-diphenylaniline.
What is the SMILES notation for 2-[3-(N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]-N,N-diphenylaniline?
The canonical SMILES for 2-[3-(N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]-N,N-diphenylaniline is c1ccc(N(c2ccc(-c3cccc4c3sc3ccccc34)cc2)c2cccc(-c3ccccc3N(c3ccccc3)c3ccccc3)c2)cc1.
What is the InChIKey of 2-[3-(N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]-N,N-diphenylaniline?
The InChIKey is QYHMLGRBKYQQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N2S/c1-4-17-37(18-5-1)49(40-32-30-35(31-33-40)43-26-15-27-45-44-25-11-13-29-47(44)51-48(43)45)41-23-14-16-36(34-41)42-24-10-12-28-46(42)50(38-19-6-2-7-20-38)39-21-8-3-9-22-39/h1-34H.
What are the key properties of 2-[3-(N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]-N,N-diphenylaniline?
2-[3-(N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]-N,N-diphenylaniline has a molecular weight of 670.88 g/mol, XLogP of 14.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 167086686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).