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

C80H70N8 — CID 158097800

IUPAC3-[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
SMILESCc1ccc(N(c2ccccc2)c2ccc(N(C)c3ccc(C#N)cc3)cc2)cc1.Cc1ccc(N(c2ccccc2)c2ccc(N(C)c3cccc(C#N)c3)cc2)cc1.Cc1ccc(N(c2ccccc2)c2ccc(N(C)c3ccccc3)cc2)cc1
InChIInChI=1S/2C27H23N3.C26H24N2/c1-21-11-13-25(14-12-21)30(24-8-4-3-5-9-24)26-17-15-23(16-18-26)29(2)27-10-6-7-22(19-27)20-28;1-21-8-12-26(13-9-21)30(25-6-4-3-5-7-25)27-18-16-24(17-19-27)29(2)23-14-10-22(20-28)11-15-23;1-21-13-15-25(16-14-21)28(24-11-7-4-8-12-24)26-19-17-23(18-20-26)27(2)22-9-5-3-6-10-22/h2*3-19H,1-2H3;3-20H,1-2H3
InChIKeyFOWMUOBPSGPFDM-UHFFFAOYSA-N
MW1143.50 g/mol
LogP21.44
Rot. Bonds15

About 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

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 (PubChem CID 158097800) has the molecular formula C80H70N8 and a molecular weight of 1143.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID158097800
Molecular FormulaC80H70N8
Molecular Weight1143.50 g/mol
Exact Mass1142.57
IUPAC Name3-[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
SMILESCc1ccc(N(c2ccccc2)c2ccc(N(C)c3ccc(C#N)cc3)cc2)cc1.Cc1ccc(N(c2ccccc2)c2ccc(N(C)c3cccc(C#N)c3)cc2)cc1.Cc1ccc(N(c2ccccc2)c2ccc(N(C)c3ccccc3)cc2)cc1
InChIInChI=1S/2C27H23N3.C26H24N2/c1-21-11-13-25(14-12-21)30(24-8-4-3-5-9-24)26-17-15-23(16-18-26)29(2)27-10-6-7-22(19-27)20-28;1-21-8-12-26(13-9-21)30(25-6-4-3-5-7-25)27-18-16-24(17-19-27)29(2)23-14-10-22(20-28)11-15-23;1-21-13-15-25(16-14-21)28(24-11-7-4-8-12-24)26-19-17-23(18-20-26)27(2)22-9-5-3-6-10-22/h2*3-19H,1-2H3;3-20H,1-2H3
InChIKeyFOWMUOBPSGPFDM-UHFFFAOYSA-N
XLogP21.44
TPSA67.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.50
LogP ≤ 521.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N(c2ccccc2)c2ccc(N(C)c3ccc(C#N)cc3)cc2)cc1.Cc1ccc(N(c2ccccc2)c2ccc(N(C)c3cccc(C#N)c3)cc2)cc1.Cc1ccc(N(c2ccccc2)c2ccc(N(C)c3ccccc3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is FOWMUOBPSGPFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H23N3.C26H24N2/c1-21-11-13-25(14-12-21)30(24-8-4-3-5-9-24)26-17-15-23(16-18-26)29(2)27-10-6-7-22(19-27)20-28;1-21-8-12-26(13-9-21)30(25-6-4-3-5-7-25)27-18-16-24(17-19-27)29(2)23-14-10-22(20-28)11-15-23;1-21-13-15-25(16-14-21)28(24-11-7-4-8-12-24)26-19-17-23(18-20-26)27(2)22-9-5-3-6-10-22/h2*3-19H,1-2H3;3-20H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1143.50 g/mol, XLogP of 21.44, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158097800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).