3-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile

C44H33N3 — CID 59431954

IUPAC3-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile
SMILESCN(c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc(-c4ccccc4)c3)cc2)cc1)c1cccc(C#N)c1
InChIInChI=1S/C44H33N3/c1-46(42-18-8-11-33(29-42)32-45)40-25-21-36(22-26-40)37-23-27-41(28-24-37)47(43-19-9-16-38(30-43)34-12-4-2-5-13-34)44-20-10-17-39(31-44)35-14-6-3-7-15-35/h2-31H,1H3
InChIKeyNKGZADMCQGZARV-UHFFFAOYSA-N
MW603.77 g/mol
LogP11.80
Rot. Bonds8

About 3-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile

3-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile (PubChem CID 59431954) has the molecular formula C44H33N3 and a molecular weight of 603.77 g/mol. Its IUPAC name is 3-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile.

Molecular Properties

Compound Name3-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile
PubChem CID59431954
Molecular FormulaC44H33N3
Molecular Weight603.77 g/mol
Exact Mass603.27
IUPAC Name3-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile
SMILESCN(c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc(-c4ccccc4)c3)cc2)cc1)c1cccc(C#N)c1
InChIInChI=1S/C44H33N3/c1-46(42-18-8-11-33(29-42)32-45)40-25-21-36(22-26-40)37-23-27-41(28-24-37)47(43-19-9-16-38(30-43)34-12-4-2-5-13-34)44-20-10-17-39(31-44)35-14-6-3-7-15-35/h2-31H,1H3
InChIKeyNKGZADMCQGZARV-UHFFFAOYSA-N
XLogP11.80
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.77
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[4-(N-methylanilino)phenyl]phenyl]-N,3-diphenylaniline;3-[N-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]anilino]benzonitrile
CID 158146375
3-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile;4-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile
CID 158019618
N-[4-[4-(dinaphthalen-1-ylamino)phenyl]phenyl]-N-methylnaphthalen-1-amine;N-[4-[4-(N-methylanilino)phenyl]phenyl]-N-naphthalen-1-ylnaphthalen-1-amine;3-[N-methyl-4-[4-(N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile
CID 159177333
3-[N-methyl-4-(N-(4-methylphenyl)anilino)anilino]benzonitrile;4-[N-methyl-4-(N-(4-methylphenyl)anilino)anilino]benzonitrile;1-N-methyl-4-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 158097800
[4-(3-cyano-N-methylanilino)phenyl]-phenyl-(4-phenylphenyl)azanium
CID 143684762
N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-methyl-4-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;4-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile
CID 159699120
3-[N-methyl-4-(N-naphthalen-1-yl-4-phenylanilino)anilino]benzonitrile;4-[N-methyl-4-(N-naphthalen-1-yl-4-phenylanilino)anilino]benzonitrile;1-N-methyl-4-N-naphthalen-2-yl-1-N-phenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 161201075
N-[4-[4-(N-methyl-3-phenylanilino)phenyl]phenyl]-N-(3-phenylphenyl)naphthalen-2-amine
CID 59431625
N-[4-[4-(N-methyl-3-phenylanilino)phenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 59431911
1-N-methyl-4-N,4-N-dinaphthalen-2-yl-1-N-(3-phenylphenyl)benzene-1,4-diamine;1-N-methyl-4-N,4-N-dinaphthalen-2-yl-1-N-(4-phenylphenyl)benzene-1,4-diamine;1-N-methyl-1-N,4-N,4-N-trinaphthalen-2-ylbenzene-1,4-diamine
CID 159683309
ethane;3-ethylbenzonitrile;N-(4-methylphenyl)-N,3-diphenylaniline
CID 143269249
N,N-diphenyl-3-[3-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-4-[4-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline;N,N-diphenyl-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline;ethane
CID 159114076

Frequently Asked Questions

What is the IUPAC name of 3-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile?
The IUPAC name of 3-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile (CID 59431954) is 3-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile.
What is the SMILES notation for 3-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile?
The canonical SMILES for 3-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile is CN(c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc(-c4ccccc4)c3)cc2)cc1)c1cccc(C#N)c1.
What is the InChIKey of 3-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile?
The InChIKey is NKGZADMCQGZARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N3/c1-46(42-18-8-11-33(29-42)32-45)40-25-21-36(22-26-40)37-23-27-41(28-24-37)47(43-19-9-16-38(30-43)34-12-4-2-5-13-34)44-20-10-17-39(31-44)35-14-6-3-7-15-35/h2-31H,1H3.
What are the key properties of 3-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile?
3-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile has a molecular weight of 603.77 g/mol, XLogP of 11.80, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile is sourced from PubChem (CID 59431954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).