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

C64H50N6 — CID 158019618

IUPAC3-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile;4-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1ccc(N(c2ccccc2)c2cccc(-c3ccccc3)c2)cc1.CN(c1ccc(N(c2ccccc2)c2cccc(-c3ccccc3)c2)cc1)c1cccc(C#N)c1
InChIInChI=1S/2C32H25N3/c1-34(31-16-8-10-25(22-31)24-33)28-18-20-30(21-19-28)35(29-14-6-3-7-15-29)32-17-9-13-27(23-32)26-11-4-2-5-12-26;1-34(28-17-15-25(24-33)16-18-28)29-19-21-31(22-20-29)35(30-12-6-3-7-13-30)32-14-8-11-27(23-32)26-9-4-2-5-10-26/h2*2-23H,1H3
InChIKeyFFXALEZVRSNTDU-UHFFFAOYSA-N
MW903.15 g/mol
LogP16.93
Rot. Bonds12

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

3-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile;4-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile (PubChem CID 158019618) has the molecular formula C64H50N6 and a molecular weight of 903.15 g/mol. Its IUPAC name is 3-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile;4-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile.

Molecular Properties

Compound Name3-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile;4-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile
PubChem CID158019618
Molecular FormulaC64H50N6
Molecular Weight903.15 g/mol
Exact Mass902.41
IUPAC Name3-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile;4-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1ccc(N(c2ccccc2)c2cccc(-c3ccccc3)c2)cc1.CN(c1ccc(N(c2ccccc2)c2cccc(-c3ccccc3)c2)cc1)c1cccc(C#N)c1
InChIInChI=1S/2C32H25N3/c1-34(31-16-8-10-25(22-31)24-33)28-18-20-30(21-19-28)35(29-14-6-3-7-15-29)32-17-9-13-27(23-32)26-11-4-2-5-12-26;1-34(28-17-15-25(24-33)16-18-28)29-19-21-31(22-20-29)35(30-12-6-3-7-13-30)32-14-8-11-27(23-32)26-9-4-2-5-10-26/h2*2-23H,1H3
InChIKeyFFXALEZVRSNTDU-UHFFFAOYSA-N
XLogP16.93
TPSA60.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.15
LogP ≤ 516.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile
CID 59431954
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
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
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
[4-(3-cyano-N-methylanilino)phenyl]-phenyl-(4-phenylphenyl)azanium
CID 143684762
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
3-(4-ethyl-N-methylanilino)benzonitrile
CID 102816090

Frequently Asked Questions

What is the IUPAC name of 3-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile;4-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile?
The IUPAC name of 3-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile;4-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile (CID 158019618) is 3-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile;4-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile.
What is the SMILES notation for 3-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile;4-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile?
The canonical SMILES for 3-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile;4-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile is CN(c1ccc(C#N)cc1)c1ccc(N(c2ccccc2)c2cccc(-c3ccccc3)c2)cc1.CN(c1ccc(N(c2ccccc2)c2cccc(-c3ccccc3)c2)cc1)c1cccc(C#N)c1.
What is the InChIKey of 3-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile;4-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile?
The InChIKey is FFXALEZVRSNTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H25N3/c1-34(31-16-8-10-25(22-31)24-33)28-18-20-30(21-19-28)35(29-14-6-3-7-15-29)32-17-9-13-27(23-32)26-11-4-2-5-12-26;1-34(28-17-15-25(24-33)16-18-28)29-19-21-31(22-20-29)35(30-12-6-3-7-13-30)32-14-8-11-27(23-32)26-9-4-2-5-10-26/h2*2-23H,1H3.
What are the key properties of 3-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile;4-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile?
3-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile;4-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile has a molecular weight of 903.15 g/mol, XLogP of 16.93, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile;4-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile is sourced from PubChem (CID 158019618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).