N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxy-2-methylphenyl)naphthalen-1-amine

C56H47NO — CID 88863961

About N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxy-2-methylphenyl)naphthalen-1-amine

N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxy-2-methylphenyl)naphthalen-1-amine (PubChem CID 88863961) has the molecular formula C56H47NO and a molecular weight of 750.00 g/mol. Its IUPAC name is N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxy-2-methylphenyl)naphthalen-1-amine.

Molecular Properties

• Compound Name: N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxy-2-methylphenyl)naphthalen-1-amine
• PubChem CID: 88863961
• Molecular Formula: C56H47NO
• Molecular Weight: 750.00 g/mol
• Exact Mass: 749.37
• IUPAC Name: N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxy-2-methylphenyl)naphthalen-1-amine
• SMILES: COc1ccc(N(c2ccc(C=C(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c2ccc(/C=C/C=C(c3ccccc3)c3ccccc3)c3ccccc23)c(C)c1
• InChI: InChI=1S/C56H47NO/c1-40-22-28-47(29-23-40)54(48-30-24-41(2)25-31-48)39-43-26-33-49(34-27-43)57(55-37-35-50(58-4)38-42(55)3)56-36-32-46(52-19-11-12-20-53(52)56)18-13-21-51(44-14-7-5-8-15-44)45-16-9-6-10-17-45/h5-39H,1-4H3/b18-13+
• InChIKey: QZMLRFHHOKGOPQ-QGOAFFKASA-N
• XLogP: 14.98
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.00
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxy-2-methylphenyl)naphthalen-1-amine?

The IUPAC name of N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxy-2-methylphenyl)naphthalen-1-amine (CID 88863961) is N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxy-2-methylphenyl)naphthalen-1-amine.

What is the SMILES notation for N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxy-2-methylphenyl)naphthalen-1-amine?

The canonical SMILES for N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxy-2-methylphenyl)naphthalen-1-amine is COc1ccc(N(c2ccc(C=C(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c2ccc(/C=C/C=C(c3ccccc3)c3ccccc3)c3ccccc23)c(C)c1.

What is the InChIKey of N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxy-2-methylphenyl)naphthalen-1-amine?

The InChIKey is QZMLRFHHOKGOPQ-QGOAFFKASA-N. The full InChI is InChI=1S/C56H47NO/c1-40-22-28-47(29-23-40)54(48-30-24-41(2)25-31-48)39-43-26-33-49(34-27-43)57(55-37-35-50(58-4)38-42(55)3)56-36-32-46(52-19-11-12-20-53(52)56)18-13-21-51(44-14-7-5-8-15-44)45-16-9-6-10-17-45/h5-39H,1-4H3/b18-13+.

What are the key properties of N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxy-2-methylphenyl)naphthalen-1-amine?

N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxy-2-methylphenyl)naphthalen-1-amine has a molecular weight of 750.00 g/mol, XLogP of 14.98, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxy-2-methylphenyl)naphthalen-1-amine is sourced from PubChem (CID 88863961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).