5-[(1Z)-buta-1,3-dienyl]-N-(4-tert-butylphenyl)-6-[(1Z)-3-(N-(4-tert-butylphenyl)-4-methylanilino)buta-1,3-dienyl]-N-(4-methylphenyl)naphthalen-1-amine

C52H54N2 — CID 89386989

About 5-[(1Z)-buta-1,3-dienyl]-N-(4-tert-butylphenyl)-6-[(1Z)-3-(N-(4-tert-butylphenyl)-4-methylanilino)buta-1,3-dienyl]-N-(4-methylphenyl)naphthalen-1-amine

5-[(1Z)-buta-1,3-dienyl]-N-(4-tert-butylphenyl)-6-[(1Z)-3-(N-(4-tert-butylphenyl)-4-methylanilino)buta-1,3-dienyl]-N-(4-methylphenyl)naphthalen-1-amine (PubChem CID 89386989) has the molecular formula C52H54N2 and a molecular weight of 707.02 g/mol. Its IUPAC name is 5-[(1Z)-buta-1,3-dienyl]-N-(4-tert-butylphenyl)-6-[(1Z)-3-(N-(4-tert-butylphenyl)-4-methylanilino)buta-1,3-dienyl]-N-(4-methylphenyl)naphthalen-1-amine.

Molecular Properties

• Compound Name: 5-[(1Z)-buta-1,3-dienyl]-N-(4-tert-butylphenyl)-6-[(1Z)-3-(N-(4-tert-butylphenyl)-4-methylanilino)buta-1,3-dienyl]-N-(4-methylphenyl)naphthalen-1-amine
• PubChem CID: 89386989
• Molecular Formula: C52H54N2
• Molecular Weight: 707.02 g/mol
• Exact Mass: 706.43
• IUPAC Name: 5-[(1Z)-buta-1,3-dienyl]-N-(4-tert-butylphenyl)-6-[(1Z)-3-(N-(4-tert-butylphenyl)-4-methylanilino)buta-1,3-dienyl]-N-(4-methylphenyl)naphthalen-1-amine
• SMILES: C=C/C=C\c1c(/C=C\C(=C)N(c2ccc(C)cc2)c2ccc(C(C)(C)C)cc2)ccc2c(N(c3ccc(C)cc3)c3ccc(C(C)(C)C)cc3)cccc12
• InChI: InChI=1S/C52H54N2/c1-11-12-14-47-40(22-21-39(4)53(43-28-17-37(2)18-29-43)44-32-24-41(25-33-44)51(5,6)7)23-36-49-48(47)15-13-16-50(49)54(45-30-19-38(3)20-31-45)46-34-26-42(27-35-46)52(8,9)10/h11-36H,1,4H2,2-3,5-10H3/b14-12-,22-21-
• InChIKey: DOJDGUIVLMMWPQ-RTSYZYIJSA-N
• XLogP: 15.09
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.02
LogP ≤ 5	15.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-N-(4-tert-butylphenyl)-6-[(1Z)-3-(N-(4-tert-butylphenyl)-4-methylanilino)buta-1,3-dienyl]-N-(4-methylphenyl)naphthalen-1-amine?

The IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-N-(4-tert-butylphenyl)-6-[(1Z)-3-(N-(4-tert-butylphenyl)-4-methylanilino)buta-1,3-dienyl]-N-(4-methylphenyl)naphthalen-1-amine (CID 89386989) is 5-[(1Z)-buta-1,3-dienyl]-N-(4-tert-butylphenyl)-6-[(1Z)-3-(N-(4-tert-butylphenyl)-4-methylanilino)buta-1,3-dienyl]-N-(4-methylphenyl)naphthalen-1-amine.

What is the SMILES notation for 5-[(1Z)-buta-1,3-dienyl]-N-(4-tert-butylphenyl)-6-[(1Z)-3-(N-(4-tert-butylphenyl)-4-methylanilino)buta-1,3-dienyl]-N-(4-methylphenyl)naphthalen-1-amine?

The canonical SMILES for 5-[(1Z)-buta-1,3-dienyl]-N-(4-tert-butylphenyl)-6-[(1Z)-3-(N-(4-tert-butylphenyl)-4-methylanilino)buta-1,3-dienyl]-N-(4-methylphenyl)naphthalen-1-amine is C=C/C=C\c1c(/C=C\C(=C)N(c2ccc(C)cc2)c2ccc(C(C)(C)C)cc2)ccc2c(N(c3ccc(C)cc3)c3ccc(C(C)(C)C)cc3)cccc12.

What is the InChIKey of 5-[(1Z)-buta-1,3-dienyl]-N-(4-tert-butylphenyl)-6-[(1Z)-3-(N-(4-tert-butylphenyl)-4-methylanilino)buta-1,3-dienyl]-N-(4-methylphenyl)naphthalen-1-amine?

The InChIKey is DOJDGUIVLMMWPQ-RTSYZYIJSA-N. The full InChI is InChI=1S/C52H54N2/c1-11-12-14-47-40(22-21-39(4)53(43-28-17-37(2)18-29-43)44-32-24-41(25-33-44)51(5,6)7)23-36-49-48(47)15-13-16-50(49)54(45-30-19-38(3)20-31-45)46-34-26-42(27-35-46)52(8,9)10/h11-36H,1,4H2,2-3,5-10H3/b14-12-,22-21-.

What are the key properties of 5-[(1Z)-buta-1,3-dienyl]-N-(4-tert-butylphenyl)-6-[(1Z)-3-(N-(4-tert-butylphenyl)-4-methylanilino)buta-1,3-dienyl]-N-(4-methylphenyl)naphthalen-1-amine?

5-[(1Z)-buta-1,3-dienyl]-N-(4-tert-butylphenyl)-6-[(1Z)-3-(N-(4-tert-butylphenyl)-4-methylanilino)buta-1,3-dienyl]-N-(4-methylphenyl)naphthalen-1-amine has a molecular weight of 707.02 g/mol, XLogP of 15.09, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1Z)-buta-1,3-dienyl]-N-(4-tert-butylphenyl)-6-[(1Z)-3-(N-(4-tert-butylphenyl)-4-methylanilino)buta-1,3-dienyl]-N-(4-methylphenyl)naphthalen-1-amine is sourced from PubChem (CID 89386989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).