N-(4-dibenzothiophen-2-ylphenyl)-3-(5-phenylthiophen-2-yl)-N-[3-(5-phenylthiophen-2-yl)phenyl]aniline

C50H33NS3 — CID 123472005

IUPACN-(4-dibenzothiophen-2-ylphenyl)-3-(5-phenylthiophen-2-yl)-N-[3-(5-phenylthiophen-2-yl)phenyl]aniline
SMILESc1ccc(-c2ccc(-c3cccc(N(c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c4cccc(-c5ccc(-c6ccccc6)s5)c4)c3)s2)cc1
InChIInChI=1S/C50H33NS3/c1-3-11-35(12-4-1)45-27-29-47(52-45)38-15-9-17-41(31-38)51(42-18-10-16-39(32-42)48-30-28-46(53-48)36-13-5-2-6-14-36)40-24-21-34(22-25-40)37-23-26-50-44(33-37)43-19-7-8-20-49(43)54-50/h1-33H
InChIKeyMVQNFWCQQXZQAY-UHFFFAOYSA-N
MW744.02 g/mol
LogP15.98
Rot. Bonds8

About N-(4-dibenzothiophen-2-ylphenyl)-3-(5-phenylthiophen-2-yl)-N-[3-(5-phenylthiophen-2-yl)phenyl]aniline

N-(4-dibenzothiophen-2-ylphenyl)-3-(5-phenylthiophen-2-yl)-N-[3-(5-phenylthiophen-2-yl)phenyl]aniline (PubChem CID 123472005) has the molecular formula C50H33NS3 and a molecular weight of 744.02 g/mol. Its IUPAC name is N-(4-dibenzothiophen-2-ylphenyl)-3-(5-phenylthiophen-2-yl)-N-[3-(5-phenylthiophen-2-yl)phenyl]aniline.

Molecular Properties

Compound NameN-(4-dibenzothiophen-2-ylphenyl)-3-(5-phenylthiophen-2-yl)-N-[3-(5-phenylthiophen-2-yl)phenyl]aniline
PubChem CID123472005
Molecular FormulaC50H33NS3
Molecular Weight744.02 g/mol
Exact Mass743.18
IUPAC NameN-(4-dibenzothiophen-2-ylphenyl)-3-(5-phenylthiophen-2-yl)-N-[3-(5-phenylthiophen-2-yl)phenyl]aniline
SMILESc1ccc(-c2ccc(-c3cccc(N(c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c4cccc(-c5ccc(-c6ccccc6)s5)c4)c3)s2)cc1
InChIInChI=1S/C50H33NS3/c1-3-11-35(12-4-1)45-27-29-47(52-45)38-15-9-17-41(31-38)51(42-18-10-16-39(32-42)48-30-28-46(53-48)36-13-5-2-6-14-36)40-24-21-34(22-25-40)37-23-26-50-44(33-37)43-19-7-8-20-49(43)54-50/h1-33H
InChIKeyMVQNFWCQQXZQAY-UHFFFAOYSA-N
XLogP15.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.02
LogP ≤ 515.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-dibenzothiophen-2-yl-N,N-bis[4-(5-phenylthiophen-2-yl)phenyl]aniline
CID 123941148
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333
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,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90350992
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-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 121383196
N,N-bis(4-phenylphenyl)dibenzothiophen-2-amine;4-phenyl-N,N-bis[4-(3-phenylphenyl)phenyl]aniline
CID 157402984
N-[3-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 121296596
8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90076252

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-3-(5-phenylthiophen-2-yl)-N-[3-(5-phenylthiophen-2-yl)phenyl]aniline?
The IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-3-(5-phenylthiophen-2-yl)-N-[3-(5-phenylthiophen-2-yl)phenyl]aniline (CID 123472005) is N-(4-dibenzothiophen-2-ylphenyl)-3-(5-phenylthiophen-2-yl)-N-[3-(5-phenylthiophen-2-yl)phenyl]aniline.
What is the SMILES notation for N-(4-dibenzothiophen-2-ylphenyl)-3-(5-phenylthiophen-2-yl)-N-[3-(5-phenylthiophen-2-yl)phenyl]aniline?
The canonical SMILES for N-(4-dibenzothiophen-2-ylphenyl)-3-(5-phenylthiophen-2-yl)-N-[3-(5-phenylthiophen-2-yl)phenyl]aniline is c1ccc(-c2ccc(-c3cccc(N(c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c4cccc(-c5ccc(-c6ccccc6)s5)c4)c3)s2)cc1.
What is the InChIKey of N-(4-dibenzothiophen-2-ylphenyl)-3-(5-phenylthiophen-2-yl)-N-[3-(5-phenylthiophen-2-yl)phenyl]aniline?
The InChIKey is MVQNFWCQQXZQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33NS3/c1-3-11-35(12-4-1)45-27-29-47(52-45)38-15-9-17-41(31-38)51(42-18-10-16-39(32-42)48-30-28-46(53-48)36-13-5-2-6-14-36)40-24-21-34(22-25-40)37-23-26-50-44(33-37)43-19-7-8-20-49(43)54-50/h1-33H.
What are the key properties of N-(4-dibenzothiophen-2-ylphenyl)-3-(5-phenylthiophen-2-yl)-N-[3-(5-phenylthiophen-2-yl)phenyl]aniline?
N-(4-dibenzothiophen-2-ylphenyl)-3-(5-phenylthiophen-2-yl)-N-[3-(5-phenylthiophen-2-yl)phenyl]aniline has a molecular weight of 744.02 g/mol, XLogP of 15.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-2-ylphenyl)-3-(5-phenylthiophen-2-yl)-N-[3-(5-phenylthiophen-2-yl)phenyl]aniline is sourced from PubChem (CID 123472005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).