4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline

C48H40N2 — CID 14366502

About 4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline

4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline (PubChem CID 14366502) has the molecular formula C48H40N2 and a molecular weight of 644.86 g/mol. Its IUPAC name is 4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline.

Molecular Properties

• Compound Name: 4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
• PubChem CID: 14366502
• Molecular Formula: C48H40N2
• Molecular Weight: 644.86 g/mol
• Exact Mass: 644.32
• IUPAC Name: 4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
• SMILES: Cc1ccc(N(c2ccccc2)c2ccc(/C=C/c3ccc(/C=C/c4ccc(N(c5ccccc5)c5ccc(C)cc5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C48H40N2/c1-37-13-29-45(30-14-37)49(43-9-5-3-6-10-43)47-33-25-41(26-34-47)23-21-39-17-19-40(20-18-39)22-24-42-27-35-48(36-28-42)50(44-11-7-4-8-12-44)46-31-15-38(2)16-32-46/h3-36H,1-2H3/b23-21+,24-22+
• InChIKey: OVHSSFYETUBJMQ-MBALSZOMSA-N
• XLogP: 13.58
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.86
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline?

The IUPAC name of 4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline (CID 14366502) is 4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline.

What is the SMILES notation for 4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline?

The canonical SMILES for 4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline is Cc1ccc(N(c2ccccc2)c2ccc(/C=C/c3ccc(/C=C/c4ccc(N(c5ccccc5)c5ccc(C)cc5)cc4)cc3)cc2)cc1.

What is the InChIKey of 4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline?

The InChIKey is OVHSSFYETUBJMQ-MBALSZOMSA-N. The full InChI is InChI=1S/C48H40N2/c1-37-13-29-45(30-14-37)49(43-9-5-3-6-10-43)47-33-25-41(26-34-47)23-21-39-17-19-40(20-18-39)22-24-42-27-35-48(36-28-42)50(44-11-7-4-8-12-44)46-31-15-38(2)16-32-46/h3-36H,1-2H3/b23-21+,24-22+.

What are the key properties of 4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline?

4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline has a molecular weight of 644.86 g/mol, XLogP of 13.58, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline is sourced from PubChem (CID 14366502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).