N-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-N-[4-(4-methylphenyl)phenyl]-4-phenylaniline

C49H35NS — CID 121261361

IUPACN-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-N-[4-(4-methylphenyl)phenyl]-4-phenylaniline
SMILESCc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc(-c5cccc6sc7ccccc7c56)c4)cc3)cc2)cc1
InChIInChI=1S/C49H35NS/c1-34-17-19-36(20-18-34)38-23-29-43(30-24-38)50(42-27-21-37(22-28-42)35-9-3-2-4-10-35)44-31-25-39(26-32-44)40-11-7-12-41(33-40)45-14-8-16-48-49(45)46-13-5-6-15-47(46)51-48/h2-33H,1H3
InChIKeyIJBLSEZBGHBYLG-UHFFFAOYSA-N
MW669.89 g/mol
LogP14.50
Rot. Bonds7

About N-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-N-[4-(4-methylphenyl)phenyl]-4-phenylaniline

N-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-N-[4-(4-methylphenyl)phenyl]-4-phenylaniline (PubChem CID 121261361) has the molecular formula C49H35NS and a molecular weight of 669.89 g/mol. Its IUPAC name is N-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-N-[4-(4-methylphenyl)phenyl]-4-phenylaniline.

Molecular Properties

Compound NameN-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-N-[4-(4-methylphenyl)phenyl]-4-phenylaniline
PubChem CID121261361
Molecular FormulaC49H35NS
Molecular Weight669.89 g/mol
Exact Mass669.25
IUPAC NameN-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-N-[4-(4-methylphenyl)phenyl]-4-phenylaniline
SMILESCc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc(-c5cccc6sc7ccccc7c56)c4)cc3)cc2)cc1
InChIInChI=1S/C49H35NS/c1-34-17-19-36(20-18-34)38-23-29-43(30-24-38)50(42-27-21-37(22-28-42)35-9-3-2-4-10-35)44-31-25-39(26-32-44)40-11-7-12-41(33-40)45-14-8-16-48-49(45)46-13-5-6-15-47(46)51-48/h2-33H,1H3
InChIKeyIJBLSEZBGHBYLG-UHFFFAOYSA-N
XLogP14.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.89
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-methyl-N-(4-phenylphenyl)aniline
CID 121261297
5-(4-dibenzothiophen-1-ylphenyl)-3-N-(3,5-diphenylphenyl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 122551978
N-(4-dibenzothiophen-1-ylphenyl)-4-(3,4-diphenylphenyl)-N-phenylaniline
CID 164831978
N-(4-methylphenyl)-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 156521449
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261291
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
1-[3-(2-methylphenyl)phenyl]dibenzothiophene
CID 146397329
N-[4-(2-phenylphenyl)phenyl]-N-[3-[2-(3-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-amine
CID 164744330
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-1-yl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767639
N,N-bis(4-phenylphenyl)dibenzothiophen-2-amine;4-phenyl-N,N-bis[4-(3-phenylphenyl)phenyl]aniline
CID 157402984

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-N-[4-(4-methylphenyl)phenyl]-4-phenylaniline?
The IUPAC name of N-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-N-[4-(4-methylphenyl)phenyl]-4-phenylaniline (CID 121261361) is N-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-N-[4-(4-methylphenyl)phenyl]-4-phenylaniline.
What is the SMILES notation for N-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-N-[4-(4-methylphenyl)phenyl]-4-phenylaniline?
The canonical SMILES for N-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-N-[4-(4-methylphenyl)phenyl]-4-phenylaniline is Cc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc(-c5cccc6sc7ccccc7c56)c4)cc3)cc2)cc1.
What is the InChIKey of N-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-N-[4-(4-methylphenyl)phenyl]-4-phenylaniline?
The InChIKey is IJBLSEZBGHBYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35NS/c1-34-17-19-36(20-18-34)38-23-29-43(30-24-38)50(42-27-21-37(22-28-42)35-9-3-2-4-10-35)44-31-25-39(26-32-44)40-11-7-12-41(33-40)45-14-8-16-48-49(45)46-13-5-6-15-47(46)51-48/h2-33H,1H3.
What are the key properties of N-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-N-[4-(4-methylphenyl)phenyl]-4-phenylaniline?
N-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-N-[4-(4-methylphenyl)phenyl]-4-phenylaniline has a molecular weight of 669.89 g/mol, XLogP of 14.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-N-[4-(4-methylphenyl)phenyl]-4-phenylaniline is sourced from PubChem (CID 121261361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).