3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine

C54H38N2S — CID 146579378

IUPAC3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4cccc(N(c5ccccc5)c5ccccc5)c4)cc3)cc2)cc1
InChIInChI=1S/C54H38N2S/c1-4-14-39(15-5-1)40-26-28-41(29-27-40)42-30-34-46(35-31-42)56(49-21-12-20-48(38-49)55(44-16-6-2-7-17-44)45-18-8-3-9-19-45)47-36-32-43(33-37-47)50-23-13-24-52-51-22-10-11-25-53(51)57-54(50)52/h1-38H
InChIKeyHMERIIQPZJETTD-UHFFFAOYSA-N
MW746.98 g/mol
LogP16.00
Rot. Bonds9

About 3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine

3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine (PubChem CID 146579378) has the molecular formula C54H38N2S and a molecular weight of 746.98 g/mol. Its IUPAC name is 3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine
PubChem CID146579378
Molecular FormulaC54H38N2S
Molecular Weight746.98 g/mol
Exact Mass746.28
IUPAC Name3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4cccc(N(c5ccccc5)c5ccccc5)c4)cc3)cc2)cc1
InChIInChI=1S/C54H38N2S/c1-4-14-39(15-5-1)40-26-28-41(29-27-40)42-30-34-46(35-31-42)56(49-21-12-20-48(38-49)55(44-16-6-2-7-17-44)45-18-8-3-9-19-45)47-36-32-43(33-37-47)50-23-13-24-52-51-22-10-11-25-53(51)57-54(50)52/h1-38H
InChIKeyHMERIIQPZJETTD-UHFFFAOYSA-N
XLogP16.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.98
LogP ≤ 516.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90263900
4-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-(N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59022057
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 118405906
4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 59022081
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]tetraphenylen-2-amine
CID 139297752
N-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 121383274
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)aniline
CID 147438936
3-N-dibenzothiophen-2-yl-1-N-(4-dibenzothiophen-4-ylphenyl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine
CID 118605050
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
CID 121261293
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261291
4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline
CID 59022060

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine?
The IUPAC name of 3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine (CID 146579378) is 3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine?
The canonical SMILES for 3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine is c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4cccc(N(c5ccccc5)c5ccccc5)c4)cc3)cc2)cc1.
What is the InChIKey of 3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine?
The InChIKey is HMERIIQPZJETTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38N2S/c1-4-14-39(15-5-1)40-26-28-41(29-27-40)42-30-34-46(35-31-42)56(49-21-12-20-48(38-49)55(44-16-6-2-7-17-44)45-18-8-3-9-19-45)47-36-32-43(33-37-47)50-23-13-24-52-51-22-10-11-25-53(51)57-54(50)52/h1-38H.
What are the key properties of 3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine?
3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine has a molecular weight of 746.98 g/mol, XLogP of 16.00, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 146579378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).