[4-[4-[2,2-bis(4-methylphenyl)ethenyl]-N-[4-(4,4-diphenylbuta-1,3-dienyl)naphthalen-1-yl]anilino]-3-methylphenyl]methanol

C56H47NO — CID 123893028

About [4-[4-[2,2-bis(4-methylphenyl)ethenyl]-N-[4-(4,4-diphenylbuta-1,3-dienyl)naphthalen-1-yl]anilino]-3-methylphenyl]methanol

[4-[4-[2,2-bis(4-methylphenyl)ethenyl]-N-[4-(4,4-diphenylbuta-1,3-dienyl)naphthalen-1-yl]anilino]-3-methylphenyl]methanol (PubChem CID 123893028) has the molecular formula C56H47NO and a molecular weight of 750.00 g/mol. Its IUPAC name is [4-[4-[2,2-bis(4-methylphenyl)ethenyl]-N-[4-(4,4-diphenylbuta-1,3-dienyl)naphthalen-1-yl]anilino]-3-methylphenyl]methanol.

Molecular Properties

• Compound Name: [4-[4-[2,2-bis(4-methylphenyl)ethenyl]-N-[4-(4,4-diphenylbuta-1,3-dienyl)naphthalen-1-yl]anilino]-3-methylphenyl]methanol
• PubChem CID: 123893028
• Molecular Formula: C56H47NO
• Molecular Weight: 750.00 g/mol
• Exact Mass: 749.37
• IUPAC Name: [4-[4-[2,2-bis(4-methylphenyl)ethenyl]-N-[4-(4,4-diphenylbuta-1,3-dienyl)naphthalen-1-yl]anilino]-3-methylphenyl]methanol
• SMILES: Cc1ccc(C(=Cc2ccc(N(c3ccc(CO)cc3C)c3ccc(C=CC=C(c4ccccc4)c4ccccc4)c4ccccc34)cc2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C56H47NO/c1-40-21-28-48(29-22-40)54(49-30-23-41(2)24-31-49)38-43-25-33-50(34-26-43)57(55-35-27-44(39-58)37-42(55)3)56-36-32-47(52-18-10-11-19-53(52)56)17-12-20-51(45-13-6-4-7-14-45)46-15-8-5-9-16-46/h4-38,58H,39H2,1-3H3
• InChIKey: FYCPVJLRENMHHC-UHFFFAOYSA-N
• XLogP: 14.46
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• 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	14.46
H-Bond Donors ≤ 5	1
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 [4-[4-[2,2-bis(4-methylphenyl)ethenyl]-N-[4-(4,4-diphenylbuta-1,3-dienyl)naphthalen-1-yl]anilino]-3-methylphenyl]methanol?

The IUPAC name of [4-[4-[2,2-bis(4-methylphenyl)ethenyl]-N-[4-(4,4-diphenylbuta-1,3-dienyl)naphthalen-1-yl]anilino]-3-methylphenyl]methanol (CID 123893028) is [4-[4-[2,2-bis(4-methylphenyl)ethenyl]-N-[4-(4,4-diphenylbuta-1,3-dienyl)naphthalen-1-yl]anilino]-3-methylphenyl]methanol.

What is the SMILES notation for [4-[4-[2,2-bis(4-methylphenyl)ethenyl]-N-[4-(4,4-diphenylbuta-1,3-dienyl)naphthalen-1-yl]anilino]-3-methylphenyl]methanol?

The canonical SMILES for [4-[4-[2,2-bis(4-methylphenyl)ethenyl]-N-[4-(4,4-diphenylbuta-1,3-dienyl)naphthalen-1-yl]anilino]-3-methylphenyl]methanol is Cc1ccc(C(=Cc2ccc(N(c3ccc(CO)cc3C)c3ccc(C=CC=C(c4ccccc4)c4ccccc4)c4ccccc34)cc2)c2ccc(C)cc2)cc1.

What is the InChIKey of [4-[4-[2,2-bis(4-methylphenyl)ethenyl]-N-[4-(4,4-diphenylbuta-1,3-dienyl)naphthalen-1-yl]anilino]-3-methylphenyl]methanol?

The InChIKey is FYCPVJLRENMHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H47NO/c1-40-21-28-48(29-22-40)54(49-30-23-41(2)24-31-49)38-43-25-33-50(34-26-43)57(55-35-27-44(39-58)37-42(55)3)56-36-32-47(52-18-10-11-19-53(52)56)17-12-20-51(45-13-6-4-7-14-45)46-15-8-5-9-16-46/h4-38,58H,39H2,1-3H3.

What are the key properties of [4-[4-[2,2-bis(4-methylphenyl)ethenyl]-N-[4-(4,4-diphenylbuta-1,3-dienyl)naphthalen-1-yl]anilino]-3-methylphenyl]methanol?

[4-[4-[2,2-bis(4-methylphenyl)ethenyl]-N-[4-(4,4-diphenylbuta-1,3-dienyl)naphthalen-1-yl]anilino]-3-methylphenyl]methanol has a molecular weight of 750.00 g/mol, XLogP of 14.46, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2,2-bis(4-methylphenyl)ethenyl]-N-[4-(4,4-diphenylbuta-1,3-dienyl)naphthalen-1-yl]anilino]-3-methylphenyl]methanol is sourced from PubChem (CID 123893028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).