N-[4-[4-(N-methylanilino)phenyl]phenyl]-N,3-diphenylaniline;3-[N-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]anilino]benzonitrile

C75H59N5 — CID 158146375

About N-[4-[4-(N-methylanilino)phenyl]phenyl]-N,3-diphenylaniline;3-[N-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]anilino]benzonitrile

N-[4-[4-(N-methylanilino)phenyl]phenyl]-N,3-diphenylaniline;3-[N-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]anilino]benzonitrile (PubChem CID 158146375) has the molecular formula C75H59N5 and a molecular weight of 1030.33 g/mol. Its IUPAC name is N-[4-[4-(N-methylanilino)phenyl]phenyl]-N,3-diphenylaniline;3-[N-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]anilino]benzonitrile.

Molecular Properties

• Compound Name: N-[4-[4-(N-methylanilino)phenyl]phenyl]-N,3-diphenylaniline;3-[N-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]anilino]benzonitrile
• PubChem CID: 158146375
• Molecular Formula: C75H59N5
• Molecular Weight: 1030.33 g/mol
• Exact Mass: 1029.48
• IUPAC Name: N-[4-[4-(N-methylanilino)phenyl]phenyl]-N,3-diphenylaniline;3-[N-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]anilino]benzonitrile
• SMILES: CN(c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)cc2)cc1)c1cccc(C#N)c1.CN(c1ccccc1)c1ccc(-c2ccc(N(c3ccccc3)c3cccc(-c4ccccc4)c3)cc2)cc1
• InChI: InChI=1S/C38H29N3.C37H30N2/c1-40(38-14-8-9-29(27-38)28-39)34-21-15-32(16-22-34)33-19-25-37(26-20-33)41(35-12-6-3-7-13-35)36-23-17-31(18-24-36)30-10-4-2-5-11-30;1-38(33-15-7-3-8-16-33)34-24-20-30(21-25-34)31-22-26-36(27-23-31)39(35-17-9-4-10-18-35)37-19-11-14-32(28-37)29-12-5-2-6-13-29/h2-27H,1H3;2-28H,1H3
• InChIKey: FUOJQPDCSJTOOS-UHFFFAOYSA-N
• XLogP: 20.39
• TPSA: 36.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.33
LogP ≤ 5	20.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(N-methylanilino)phenyl]phenyl]-N,3-diphenylaniline;3-[N-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]anilino]benzonitrile?

The IUPAC name of N-[4-[4-(N-methylanilino)phenyl]phenyl]-N,3-diphenylaniline;3-[N-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]anilino]benzonitrile (CID 158146375) is N-[4-[4-(N-methylanilino)phenyl]phenyl]-N,3-diphenylaniline;3-[N-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]anilino]benzonitrile.

What is the SMILES notation for N-[4-[4-(N-methylanilino)phenyl]phenyl]-N,3-diphenylaniline;3-[N-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]anilino]benzonitrile?

The canonical SMILES for N-[4-[4-(N-methylanilino)phenyl]phenyl]-N,3-diphenylaniline;3-[N-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]anilino]benzonitrile is CN(c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)cc2)cc1)c1cccc(C#N)c1.CN(c1ccccc1)c1ccc(-c2ccc(N(c3ccccc3)c3cccc(-c4ccccc4)c3)cc2)cc1.

What is the InChIKey of N-[4-[4-(N-methylanilino)phenyl]phenyl]-N,3-diphenylaniline;3-[N-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]anilino]benzonitrile?

The InChIKey is FUOJQPDCSJTOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29N3.C37H30N2/c1-40(38-14-8-9-29(27-38)28-39)34-21-15-32(16-22-34)33-19-25-37(26-20-33)41(35-12-6-3-7-13-35)36-23-17-31(18-24-36)30-10-4-2-5-11-30;1-38(33-15-7-3-8-16-33)34-24-20-30(21-25-34)31-22-26-36(27-23-31)39(35-17-9-4-10-18-35)37-19-11-14-32(28-37)29-12-5-2-6-13-29/h2-27H,1H3;2-28H,1H3.

What are the key properties of N-[4-[4-(N-methylanilino)phenyl]phenyl]-N,3-diphenylaniline;3-[N-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]anilino]benzonitrile?

N-[4-[4-(N-methylanilino)phenyl]phenyl]-N,3-diphenylaniline;3-[N-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]anilino]benzonitrile has a molecular weight of 1030.33 g/mol, XLogP of 20.39, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(N-methylanilino)phenyl]phenyl]-N,3-diphenylaniline;3-[N-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]anilino]benzonitrile is sourced from PubChem (CID 158146375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).