2-[2-(N-(4-dibenzothiophen-1-ylphenyl)anilino)phenyl]-N,N-diphenylaniline

C48H34N2S — CID 167087126

IUPAC2-[2-(N-(4-dibenzothiophen-1-ylphenyl)anilino)phenyl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccccc2-c2ccccc2N(c2ccccc2)c2ccc(-c3cccc4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C48H34N2S/c1-4-17-36(18-5-1)49(37-19-6-2-7-20-37)44-27-13-10-23-41(44)42-24-11-14-28-45(42)50(38-21-8-3-9-22-38)39-33-31-35(32-34-39)40-26-16-30-47-48(40)43-25-12-15-29-46(43)51-47/h1-34H
InChIKeyRYAOEDFOULXRIS-UHFFFAOYSA-N
MW670.88 g/mol
LogP14.33
Rot. Bonds8

About 2-[2-(N-(4-dibenzothiophen-1-ylphenyl)anilino)phenyl]-N,N-diphenylaniline

2-[2-(N-(4-dibenzothiophen-1-ylphenyl)anilino)phenyl]-N,N-diphenylaniline (PubChem CID 167087126) has the molecular formula C48H34N2S and a molecular weight of 670.88 g/mol. Its IUPAC name is 2-[2-(N-(4-dibenzothiophen-1-ylphenyl)anilino)phenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name2-[2-(N-(4-dibenzothiophen-1-ylphenyl)anilino)phenyl]-N,N-diphenylaniline
PubChem CID167087126
Molecular FormulaC48H34N2S
Molecular Weight670.88 g/mol
Exact Mass670.24
IUPAC Name2-[2-(N-(4-dibenzothiophen-1-ylphenyl)anilino)phenyl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccccc2-c2ccccc2N(c2ccccc2)c2ccc(-c3cccc4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C48H34N2S/c1-4-17-36(18-5-1)49(37-19-6-2-7-20-37)44-27-13-10-23-41(44)42-24-11-14-28-45(42)50(38-21-8-3-9-22-38)39-33-31-35(32-34-39)40-26-16-30-47-48(40)43-25-12-15-29-46(43)51-47/h1-34H
InChIKeyRYAOEDFOULXRIS-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-(4-dibenzothiophen-1-ylphenyl)-N,3-diphenyl-2-(2-phenylphenyl)aniline
CID 168790141
N-(4-dibenzothiophen-1-ylphenyl)-N-(3-naphthalen-1-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172502253
N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N,2-bis(4-phenylphenyl)aniline
CID 170038276
N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 155186790
N-(4-naphthalen-1-ylphenyl)-N-[4-(5-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-1-amine
CID 139363107
N-(4-dibenzothiophen-1-ylphenyl)-1-phenyl-N-(2-phenylphenyl)dibenzothiophen-4-amine
CID 171434825
2-dibenzothiophen-3-yl-N-(4-dibenzothiophen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 163594964
N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine
CID 126538536
2-dibenzothiophen-1-yl-N-(3-dibenzothiophen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
CID 163818280
2-dibenzothiophen-1-yl-N-(2-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)aniline
CID 167325878
N-[3-[2-(N-dibenzothiophen-1-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-1-amine
CID 167087062
N-(3-dibenzothiophen-1-ylphenyl)-2-naphthalen-1-yl-N-(3-naphthalen-1-ylphenyl)aniline
CID 168766669

Frequently Asked Questions

What is the IUPAC name of 2-[2-(N-(4-dibenzothiophen-1-ylphenyl)anilino)phenyl]-N,N-diphenylaniline?
The IUPAC name of 2-[2-(N-(4-dibenzothiophen-1-ylphenyl)anilino)phenyl]-N,N-diphenylaniline (CID 167087126) is 2-[2-(N-(4-dibenzothiophen-1-ylphenyl)anilino)phenyl]-N,N-diphenylaniline.
What is the SMILES notation for 2-[2-(N-(4-dibenzothiophen-1-ylphenyl)anilino)phenyl]-N,N-diphenylaniline?
The canonical SMILES for 2-[2-(N-(4-dibenzothiophen-1-ylphenyl)anilino)phenyl]-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccccc2-c2ccccc2N(c2ccccc2)c2ccc(-c3cccc4sc5ccccc5c34)cc2)cc1.
What is the InChIKey of 2-[2-(N-(4-dibenzothiophen-1-ylphenyl)anilino)phenyl]-N,N-diphenylaniline?
The InChIKey is RYAOEDFOULXRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N2S/c1-4-17-36(18-5-1)49(37-19-6-2-7-20-37)44-27-13-10-23-41(44)42-24-11-14-28-45(42)50(38-21-8-3-9-22-38)39-33-31-35(32-34-39)40-26-16-30-47-48(40)43-25-12-15-29-46(43)51-47/h1-34H.
What are the key properties of 2-[2-(N-(4-dibenzothiophen-1-ylphenyl)anilino)phenyl]-N,N-diphenylaniline?
2-[2-(N-(4-dibenzothiophen-1-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-[2-(N-(4-dibenzothiophen-1-ylphenyl)anilino)phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 167087126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).