4-[4-[4-(4-cyanophenyl)-3-methyl-N-[3-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]anilino]-2-methylphenyl]benzonitrile

C53H40N4 — CID 122435879

About 4-[4-[4-(4-cyanophenyl)-3-methyl-N-[3-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]anilino]-2-methylphenyl]benzonitrile

4-[4-[4-(4-cyanophenyl)-3-methyl-N-[3-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]anilino]-2-methylphenyl]benzonitrile (PubChem CID 122435879) has the molecular formula C53H40N4 and a molecular weight of 732.93 g/mol. Its IUPAC name is 4-[4-[4-(4-cyanophenyl)-3-methyl-N-[3-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]anilino]-2-methylphenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-(4-cyanophenyl)-3-methyl-N-[3-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]anilino]-2-methylphenyl]benzonitrile
• PubChem CID: 122435879
• Molecular Formula: C53H40N4
• Molecular Weight: 732.93 g/mol
• Exact Mass: 732.33
• IUPAC Name: 4-[4-[4-(4-cyanophenyl)-3-methyl-N-[3-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]anilino]-2-methylphenyl]benzonitrile
• SMILES: Cc1cc(N(c2ccc(-c3ccc(C#N)cc3)c(C)c2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(C)c2)ccc1-c1ccc(C#N)cc1
• InChI: InChI=1S/C53H40N4/c1-37-32-48(26-29-51(37)42-18-14-40(35-54)15-19-42)57(49-27-30-52(38(2)33-49)43-20-16-41(36-55)17-21-43)50-28-31-53(39(3)34-50)44-22-24-47(25-23-44)56(45-10-6-4-7-11-45)46-12-8-5-9-13-46/h4-34H,1-3H3
• InChIKey: PDAINMZHTSVIAJ-UHFFFAOYSA-N
• XLogP: 14.30
• TPSA: 54.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.93
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-cyanophenyl)-3-methyl-N-[3-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]anilino]-2-methylphenyl]benzonitrile?

The IUPAC name of 4-[4-[4-(4-cyanophenyl)-3-methyl-N-[3-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]anilino]-2-methylphenyl]benzonitrile (CID 122435879) is 4-[4-[4-(4-cyanophenyl)-3-methyl-N-[3-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]anilino]-2-methylphenyl]benzonitrile.

What is the SMILES notation for 4-[4-[4-(4-cyanophenyl)-3-methyl-N-[3-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]anilino]-2-methylphenyl]benzonitrile?

The canonical SMILES for 4-[4-[4-(4-cyanophenyl)-3-methyl-N-[3-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]anilino]-2-methylphenyl]benzonitrile is Cc1cc(N(c2ccc(-c3ccc(C#N)cc3)c(C)c2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(C)c2)ccc1-c1ccc(C#N)cc1.

What is the InChIKey of 4-[4-[4-(4-cyanophenyl)-3-methyl-N-[3-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]anilino]-2-methylphenyl]benzonitrile?

The InChIKey is PDAINMZHTSVIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40N4/c1-37-32-48(26-29-51(37)42-18-14-40(35-54)15-19-42)57(49-27-30-52(38(2)33-49)43-20-16-41(36-55)17-21-43)50-28-31-53(39(3)34-50)44-22-24-47(25-23-44)56(45-10-6-4-7-11-45)46-12-8-5-9-13-46/h4-34H,1-3H3.

What are the key properties of 4-[4-[4-(4-cyanophenyl)-3-methyl-N-[3-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]anilino]-2-methylphenyl]benzonitrile?

4-[4-[4-(4-cyanophenyl)-3-methyl-N-[3-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]anilino]-2-methylphenyl]benzonitrile has a molecular weight of 732.93 g/mol, XLogP of 14.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(4-cyanophenyl)-3-methyl-N-[3-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]anilino]-2-methylphenyl]benzonitrile is sourced from PubChem (CID 122435879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).