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

C42H29NS — CID 118186818

IUPACN-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N,4-diphenylaniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4cccc(-c5ccc6c(c5)sc5ccccc56)c4)cc3)cc2)cc1
InChIInChI=1S/C42H29NS/c1-3-10-30(11-4-1)31-18-23-37(24-19-31)43(36-14-5-2-6-15-36)38-25-20-32(21-26-38)33-12-9-13-34(28-33)35-22-27-40-39-16-7-8-17-41(39)44-42(40)29-35/h1-29H
InChIKeyLKHCNNXJXMOWAA-UHFFFAOYSA-N
MW579.77 g/mol
LogP12.53
Rot. Bonds6

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

N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N,4-diphenylaniline (PubChem CID 118186818) has the molecular formula C42H29NS and a molecular weight of 579.77 g/mol. Its IUPAC name is N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N,4-diphenylaniline.

Molecular Properties

Compound NameN-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N,4-diphenylaniline
PubChem CID118186818
Molecular FormulaC42H29NS
Molecular Weight579.77 g/mol
Exact Mass579.20
IUPAC NameN-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N,4-diphenylaniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4cccc(-c5ccc6c(c5)sc5ccccc56)c4)cc3)cc2)cc1
InChIInChI=1S/C42H29NS/c1-3-10-30(11-4-1)31-18-23-37(24-19-31)43(36-14-5-2-6-15-36)38-25-20-32(21-26-38)33-12-9-13-34(28-33)35-22-27-40-39-16-7-8-17-41(39)44-42(40)29-35/h1-29H
InChIKeyLKHCNNXJXMOWAA-UHFFFAOYSA-N
XLogP12.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.77
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-4-phenylaniline
CID 121261338
N,4-diphenyl-N-[4-(7-phenyldibenzothiophen-3-yl)phenyl]aniline
CID 118186820
8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90076252
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261318
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118640902
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
3-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N,N-diphenylaniline
CID 90076169
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333
N-[4-(2-dibenzothiophen-3-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 159692895
3-dibenzothiophen-3-yl-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 168767536
N-(4-dibenzothiophen-3-ylphenyl)-3-(6-naphthalen-2-ylnaphthalen-2-yl)-N-phenylaniline
CID 174257627

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N,4-diphenylaniline?
The IUPAC name of N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N,4-diphenylaniline (CID 118186818) is N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N,4-diphenylaniline.
What is the SMILES notation for N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N,4-diphenylaniline?
The canonical SMILES for N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N,4-diphenylaniline is c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4cccc(-c5ccc6c(c5)sc5ccccc56)c4)cc3)cc2)cc1.
What is the InChIKey of N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N,4-diphenylaniline?
The InChIKey is LKHCNNXJXMOWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29NS/c1-3-10-30(11-4-1)31-18-23-37(24-19-31)43(36-14-5-2-6-15-36)38-25-20-32(21-26-38)33-12-9-13-34(28-33)35-22-27-40-39-16-7-8-17-41(39)44-42(40)29-35/h1-29H.
What are the key properties of N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N,4-diphenylaniline?
N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N,4-diphenylaniline has a molecular weight of 579.77 g/mol, XLogP of 12.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N,4-diphenylaniline is sourced from PubChem (CID 118186818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).