4-[4-[8-(3-dibenzothiophen-4-ylphenyl)dibenzothiophen-2-yl]phenyl]-N,N-diphenylaniline

C54H35NS2 — CID 90076337

IUPAC4-[4-[8-(3-dibenzothiophen-4-ylphenyl)dibenzothiophen-2-yl]phenyl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc5sc6ccc(-c7cccc(-c8cccc9c8sc8ccccc89)c7)cc6c5c4)cc3)cc2)cc1
InChIInChI=1S/C54H35NS2/c1-3-13-43(14-4-1)55(44-15-5-2-6-16-44)45-29-25-37(26-30-45)36-21-23-38(24-22-36)40-27-31-52-49(34-40)50-35-41(28-32-53(50)56-52)39-11-9-12-42(33-39)46-18-10-19-48-47-17-7-8-20-51(47)57-54(46)48/h1-35H
InChIKeyYUEUVBVRPCLPHA-UHFFFAOYSA-N
MW762.02 g/mol
LogP16.56
Rot. Bonds7

About 4-[4-[8-(3-dibenzothiophen-4-ylphenyl)dibenzothiophen-2-yl]phenyl]-N,N-diphenylaniline

4-[4-[8-(3-dibenzothiophen-4-ylphenyl)dibenzothiophen-2-yl]phenyl]-N,N-diphenylaniline (PubChem CID 90076337) has the molecular formula C54H35NS2 and a molecular weight of 762.02 g/mol. Its IUPAC name is 4-[4-[8-(3-dibenzothiophen-4-ylphenyl)dibenzothiophen-2-yl]phenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[4-[8-(3-dibenzothiophen-4-ylphenyl)dibenzothiophen-2-yl]phenyl]-N,N-diphenylaniline
PubChem CID90076337
Molecular FormulaC54H35NS2
Molecular Weight762.02 g/mol
Exact Mass761.22
IUPAC Name4-[4-[8-(3-dibenzothiophen-4-ylphenyl)dibenzothiophen-2-yl]phenyl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc5sc6ccc(-c7cccc(-c8cccc9c8sc8ccccc89)c7)cc6c5c4)cc3)cc2)cc1
InChIInChI=1S/C54H35NS2/c1-3-13-43(14-4-1)55(44-15-5-2-6-16-44)45-29-25-37(26-30-45)36-21-23-38(24-22-36)40-27-31-52-49(34-40)50-35-41(28-32-53(50)56-52)39-11-9-12-42(33-39)46-18-10-19-48-47-17-7-8-20-51(47)57-54(46)48/h1-35H
InChIKeyYUEUVBVRPCLPHA-UHFFFAOYSA-N
XLogP16.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.02
LogP ≤ 516.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[4-[8-(3-dibenzothiophen-4-ylphenyl)dibenzothiophen-2-yl]phenyl]-N,N-diphenylaniline with MolForge

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Related Compounds

4-dibenzothiophen-2-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 90351007
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261291
5-N-(4-dibenzothiophen-2-ylphenyl)-1-N,3-N-bis(4-dibenzothiophen-4-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 118605064
4-dibenzothiophen-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)aniline
CID 118406193
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
CID 121261293
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 118405906
4-[8-(3-dibenzothiophen-4-ylphenyl)dibenzothiophen-2-yl]-N-phenyl-N-(4-pyridin-2-ylphenyl)aniline
CID 90076336
N-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 121383274
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-methyl-N-(4-phenylphenyl)aniline
CID 121261297
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118640902
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261318
3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine
CID 146579378

Frequently Asked Questions

What is the IUPAC name of 4-[4-[8-(3-dibenzothiophen-4-ylphenyl)dibenzothiophen-2-yl]phenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[4-[8-(3-dibenzothiophen-4-ylphenyl)dibenzothiophen-2-yl]phenyl]-N,N-diphenylaniline (CID 90076337) is 4-[4-[8-(3-dibenzothiophen-4-ylphenyl)dibenzothiophen-2-yl]phenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[4-[8-(3-dibenzothiophen-4-ylphenyl)dibenzothiophen-2-yl]phenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[4-[8-(3-dibenzothiophen-4-ylphenyl)dibenzothiophen-2-yl]phenyl]-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc5sc6ccc(-c7cccc(-c8cccc9c8sc8ccccc89)c7)cc6c5c4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[8-(3-dibenzothiophen-4-ylphenyl)dibenzothiophen-2-yl]phenyl]-N,N-diphenylaniline?
The InChIKey is YUEUVBVRPCLPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35NS2/c1-3-13-43(14-4-1)55(44-15-5-2-6-16-44)45-29-25-37(26-30-45)36-21-23-38(24-22-36)40-27-31-52-49(34-40)50-35-41(28-32-53(50)56-52)39-11-9-12-42(33-39)46-18-10-19-48-47-17-7-8-20-51(47)57-54(46)48/h1-35H.
What are the key properties of 4-[4-[8-(3-dibenzothiophen-4-ylphenyl)dibenzothiophen-2-yl]phenyl]-N,N-diphenylaniline?
4-[4-[8-(3-dibenzothiophen-4-ylphenyl)dibenzothiophen-2-yl]phenyl]-N,N-diphenylaniline has a molecular weight of 762.02 g/mol, XLogP of 16.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[8-(3-dibenzothiophen-4-ylphenyl)dibenzothiophen-2-yl]phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 90076337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).