1-methyl-4-[N-methyl-4-(3-phenyl-N-(3-phenylphenyl)anilino)anilino]cyclohexa-2,4-diene-1-carbonitrile

C39H33N3 — CID 143684928

IUPAC1-methyl-4-[N-methyl-4-(3-phenyl-N-(3-phenylphenyl)anilino)anilino]cyclohexa-2,4-diene-1-carbonitrile
SMILESCN(C1=CCC(C)(C#N)C=C1)c1ccc(N(c2cccc(-c3ccccc3)c2)c2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C39H33N3/c1-39(29-40)25-23-35(24-26-39)41(2)34-19-21-36(22-20-34)42(37-17-9-15-32(27-37)30-11-5-3-6-12-30)38-18-10-16-33(28-38)31-13-7-4-8-14-31/h3-25,27-28H,26H2,1-2H3
InChIKeyGKRPTCZCNGNOOD-UHFFFAOYSA-N
MW543.71 g/mol
LogP10.30
Rot. Bonds7

About 1-methyl-4-[N-methyl-4-(3-phenyl-N-(3-phenylphenyl)anilino)anilino]cyclohexa-2,4-diene-1-carbonitrile

1-methyl-4-[N-methyl-4-(3-phenyl-N-(3-phenylphenyl)anilino)anilino]cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 143684928) has the molecular formula C39H33N3 and a molecular weight of 543.71 g/mol. Its IUPAC name is 1-methyl-4-[N-methyl-4-(3-phenyl-N-(3-phenylphenyl)anilino)anilino]cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-[N-methyl-4-(3-phenyl-N-(3-phenylphenyl)anilino)anilino]cyclohexa-2,4-diene-1-carbonitrile
PubChem CID143684928
Molecular FormulaC39H33N3
Molecular Weight543.71 g/mol
Exact Mass543.27
IUPAC Name1-methyl-4-[N-methyl-4-(3-phenyl-N-(3-phenylphenyl)anilino)anilino]cyclohexa-2,4-diene-1-carbonitrile
SMILESCN(C1=CCC(C)(C#N)C=C1)c1ccc(N(c2cccc(-c3ccccc3)c2)c2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C39H33N3/c1-39(29-40)25-23-35(24-26-39)41(2)34-19-21-36(22-20-34)42(37-17-9-15-32(27-37)30-11-5-3-6-12-30)38-18-10-16-33(28-38)31-13-7-4-8-14-31/h3-25,27-28H,26H2,1-2H3
InChIKeyGKRPTCZCNGNOOD-UHFFFAOYSA-N
XLogP10.30
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-methyl-4-[N-methyl-4-(3-phenyl-N-(3-phenylphenyl)anilino)anilino]cyclohexa-2,4-diene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(3-phenylphenyl)anilino)anilino]benzonitrile;4-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile
CID 158019618
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
N,N-diphenyl-3-[4-[3-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline;N,N-diphenyl-3-[4-[3-(N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]anilino)phenyl]phenyl]aniline;N-phenyl-3-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[3-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline;N-phenyl-3-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline
CID 159305688
N,3-diphenyl-N-[4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 59090384
N,3-diphenyl-N-[4-[4-(N-[4-[4-(N-[4-[4-(N-(3-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 22013506
3-phenyl-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-N-(3-phenylphenyl)aniline
CID 126731391
1-N,1-N,4-N-triphenyl-4-N-[3-[3-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 131863770
3-[4-(N-phenylanilino)phenyl]-N-[4-[3-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 126502501
N,N-diphenyl-3-[3-[3-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline
CID 118689272
N-phenyl-3-(3-phenylphenyl)-N-[3-(3-phenylphenyl)phenyl]aniline
CID 166591076

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[N-methyl-4-(3-phenyl-N-(3-phenylphenyl)anilino)anilino]cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 1-methyl-4-[N-methyl-4-(3-phenyl-N-(3-phenylphenyl)anilino)anilino]cyclohexa-2,4-diene-1-carbonitrile (CID 143684928) is 1-methyl-4-[N-methyl-4-(3-phenyl-N-(3-phenylphenyl)anilino)anilino]cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 1-methyl-4-[N-methyl-4-(3-phenyl-N-(3-phenylphenyl)anilino)anilino]cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 1-methyl-4-[N-methyl-4-(3-phenyl-N-(3-phenylphenyl)anilino)anilino]cyclohexa-2,4-diene-1-carbonitrile is CN(C1=CCC(C)(C#N)C=C1)c1ccc(N(c2cccc(-c3ccccc3)c2)c2cccc(-c3ccccc3)c2)cc1.
What is the InChIKey of 1-methyl-4-[N-methyl-4-(3-phenyl-N-(3-phenylphenyl)anilino)anilino]cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is GKRPTCZCNGNOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N3/c1-39(29-40)25-23-35(24-26-39)41(2)34-19-21-36(22-20-34)42(37-17-9-15-32(27-37)30-11-5-3-6-12-30)38-18-10-16-33(28-38)31-13-7-4-8-14-31/h3-25,27-28H,26H2,1-2H3.
What are the key properties of 1-methyl-4-[N-methyl-4-(3-phenyl-N-(3-phenylphenyl)anilino)anilino]cyclohexa-2,4-diene-1-carbonitrile?
1-methyl-4-[N-methyl-4-(3-phenyl-N-(3-phenylphenyl)anilino)anilino]cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 543.71 g/mol, XLogP of 10.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[N-methyl-4-(3-phenyl-N-(3-phenylphenyl)anilino)anilino]cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 143684928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).