2-buta-2,3-dienylidene-4-butan-2-yl-6-methyl-3-pentylidene-1-(2,3,7-trimethylocta-3,5,7-trienyl)pyridine

C30H43N — CID 123625130

About 2-buta-2,3-dienylidene-4-butan-2-yl-6-methyl-3-pentylidene-1-(2,3,7-trimethylocta-3,5,7-trienyl)pyridine

2-buta-2,3-dienylidene-4-butan-2-yl-6-methyl-3-pentylidene-1-(2,3,7-trimethylocta-3,5,7-trienyl)pyridine (PubChem CID 123625130) has the molecular formula C30H43N and a molecular weight of 417.68 g/mol. Its IUPAC name is 2-buta-2,3-dienylidene-4-butan-2-yl-6-methyl-3-pentylidene-1-(2,3,7-trimethylocta-3,5,7-trienyl)pyridine.

Molecular Properties

• Compound Name: 2-buta-2,3-dienylidene-4-butan-2-yl-6-methyl-3-pentylidene-1-(2,3,7-trimethylocta-3,5,7-trienyl)pyridine
• PubChem CID: 123625130
• Molecular Formula: C30H43N
• Molecular Weight: 417.68 g/mol
• Exact Mass: 417.34
• IUPAC Name: 2-buta-2,3-dienylidene-4-butan-2-yl-6-methyl-3-pentylidene-1-(2,3,7-trimethylocta-3,5,7-trienyl)pyridine
• SMILES: C=C=CC=C1C(=CCCCC)C(C(C)CC)=C=C(C)N1CC(C)C(C)=CC=CC(=C)C
• InChI: InChI=1S/C30H43N/c1-10-13-15-19-28-29(24(6)12-3)21-27(9)31(30(28)20-14-11-2)22-26(8)25(7)18-16-17-23(4)5/h14,16-20,24,26H,2,4,10,12-13,15,22H2,1,3,5-9H3
• InChIKey: AMNOCDBQQQJQMG-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.68
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-buta-2,3-dienylidene-4-butan-2-yl-6-methyl-3-pentylidene-1-(2,3,7-trimethylocta-3,5,7-trienyl)pyridine?

The IUPAC name of 2-buta-2,3-dienylidene-4-butan-2-yl-6-methyl-3-pentylidene-1-(2,3,7-trimethylocta-3,5,7-trienyl)pyridine (CID 123625130) is 2-buta-2,3-dienylidene-4-butan-2-yl-6-methyl-3-pentylidene-1-(2,3,7-trimethylocta-3,5,7-trienyl)pyridine.

What is the SMILES notation for 2-buta-2,3-dienylidene-4-butan-2-yl-6-methyl-3-pentylidene-1-(2,3,7-trimethylocta-3,5,7-trienyl)pyridine?

The canonical SMILES for 2-buta-2,3-dienylidene-4-butan-2-yl-6-methyl-3-pentylidene-1-(2,3,7-trimethylocta-3,5,7-trienyl)pyridine is C=C=CC=C1C(=CCCCC)C(C(C)CC)=C=C(C)N1CC(C)C(C)=CC=CC(=C)C.

What is the InChIKey of 2-buta-2,3-dienylidene-4-butan-2-yl-6-methyl-3-pentylidene-1-(2,3,7-trimethylocta-3,5,7-trienyl)pyridine?

The InChIKey is AMNOCDBQQQJQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N/c1-10-13-15-19-28-29(24(6)12-3)21-27(9)31(30(28)20-14-11-2)22-26(8)25(7)18-16-17-23(4)5/h14,16-20,24,26H,2,4,10,12-13,15,22H2,1,3,5-9H3.

What are the key properties of 2-buta-2,3-dienylidene-4-butan-2-yl-6-methyl-3-pentylidene-1-(2,3,7-trimethylocta-3,5,7-trienyl)pyridine?

2-buta-2,3-dienylidene-4-butan-2-yl-6-methyl-3-pentylidene-1-(2,3,7-trimethylocta-3,5,7-trienyl)pyridine has a molecular weight of 417.68 g/mol, XLogP of 8.83, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-buta-2,3-dienylidene-4-butan-2-yl-6-methyl-3-pentylidene-1-(2,3,7-trimethylocta-3,5,7-trienyl)pyridine is sourced from PubChem (CID 123625130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).