2-[(2Z,4Z)-5-methylocta-2,4,7-trienyl]-6-(3-methylphenyl)-4-(4-phenylphenyl)pyridine

C33H31N — CID 130199078

About 2-[(2Z,4Z)-5-methylocta-2,4,7-trienyl]-6-(3-methylphenyl)-4-(4-phenylphenyl)pyridine

2-[(2Z,4Z)-5-methylocta-2,4,7-trienyl]-6-(3-methylphenyl)-4-(4-phenylphenyl)pyridine (PubChem CID 130199078) has the molecular formula C33H31N and a molecular weight of 441.62 g/mol. Its IUPAC name is 2-[(2Z,4Z)-5-methylocta-2,4,7-trienyl]-6-(3-methylphenyl)-4-(4-phenylphenyl)pyridine.

Molecular Properties

• Compound Name: 2-[(2Z,4Z)-5-methylocta-2,4,7-trienyl]-6-(3-methylphenyl)-4-(4-phenylphenyl)pyridine
• PubChem CID: 130199078
• Molecular Formula: C33H31N
• Molecular Weight: 441.62 g/mol
• Exact Mass: 441.25
• IUPAC Name: 2-[(2Z,4Z)-5-methylocta-2,4,7-trienyl]-6-(3-methylphenyl)-4-(4-phenylphenyl)pyridine
• SMILES: C=CC/C(C)=C\C=C/Cc1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2cccc(C)c2)n1
• InChI: InChI=1S/C33H31N/c1-4-11-25(2)12-8-9-17-32-23-31(24-33(34-32)30-16-10-13-26(3)22-30)29-20-18-28(19-21-29)27-14-6-5-7-15-27/h4-10,12-16,18-24H,1,11,17H2,2-3H3/b9-8-,25-12-
• InChIKey: OEXCWVRQBWQMLK-WSYJLOBCSA-N
• XLogP: 9.01
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.62
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4Z)-5-methylocta-2,4,7-trienyl]-6-(3-methylphenyl)-4-(4-phenylphenyl)pyridine?

The IUPAC name of 2-[(2Z,4Z)-5-methylocta-2,4,7-trienyl]-6-(3-methylphenyl)-4-(4-phenylphenyl)pyridine (CID 130199078) is 2-[(2Z,4Z)-5-methylocta-2,4,7-trienyl]-6-(3-methylphenyl)-4-(4-phenylphenyl)pyridine.

What is the SMILES notation for 2-[(2Z,4Z)-5-methylocta-2,4,7-trienyl]-6-(3-methylphenyl)-4-(4-phenylphenyl)pyridine?

The canonical SMILES for 2-[(2Z,4Z)-5-methylocta-2,4,7-trienyl]-6-(3-methylphenyl)-4-(4-phenylphenyl)pyridine is C=CC/C(C)=C\C=C/Cc1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2cccc(C)c2)n1.

What is the InChIKey of 2-[(2Z,4Z)-5-methylocta-2,4,7-trienyl]-6-(3-methylphenyl)-4-(4-phenylphenyl)pyridine?

The InChIKey is OEXCWVRQBWQMLK-WSYJLOBCSA-N. The full InChI is InChI=1S/C33H31N/c1-4-11-25(2)12-8-9-17-32-23-31(24-33(34-32)30-16-10-13-26(3)22-30)29-20-18-28(19-21-29)27-14-6-5-7-15-27/h4-10,12-16,18-24H,1,11,17H2,2-3H3/b9-8-,25-12-.

What are the key properties of 2-[(2Z,4Z)-5-methylocta-2,4,7-trienyl]-6-(3-methylphenyl)-4-(4-phenylphenyl)pyridine?

2-[(2Z,4Z)-5-methylocta-2,4,7-trienyl]-6-(3-methylphenyl)-4-(4-phenylphenyl)pyridine has a molecular weight of 441.62 g/mol, XLogP of 9.01, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,4Z)-5-methylocta-2,4,7-trienyl]-6-(3-methylphenyl)-4-(4-phenylphenyl)pyridine is sourced from PubChem (CID 130199078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).