2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]-5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine

C32H30N2 — CID 144969354

About 2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]-5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine

2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]-5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine (PubChem CID 144969354) has the molecular formula C32H30N2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]-5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine.

Molecular Properties

• Compound Name: 2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]-5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine
• PubChem CID: 144969354
• Molecular Formula: C32H30N2
• Molecular Weight: 442.61 g/mol
• Exact Mass: 442.24
• IUPAC Name: 2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]-5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine
• SMILES: C=C/C(=C\C=C/C)c1cc(C)cc(-c2nc(-c3ccccc3)c(C)c(-c3ccccc3C)n2)c1
• InChI: InChI=1S/C32H30N2/c1-6-8-15-25(7-2)27-19-22(3)20-28(21-27)32-33-30(26-16-10-9-11-17-26)24(5)31(34-32)29-18-13-12-14-23(29)4/h6-21H,2H2,1,3-5H3/b8-6-,25-15+
• InChIKey: QUNNYHUQAORISE-MWKOPTRASA-N
• XLogP: 8.55
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.61
LogP ≤ 5	8.55
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 2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]-5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine?

The IUPAC name of 2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]-5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine (CID 144969354) is 2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]-5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine.

What is the SMILES notation for 2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]-5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine?

The canonical SMILES for 2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]-5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine is C=C/C(=C\C=C/C)c1cc(C)cc(-c2nc(-c3ccccc3)c(C)c(-c3ccccc3C)n2)c1.

What is the InChIKey of 2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]-5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine?

The InChIKey is QUNNYHUQAORISE-MWKOPTRASA-N. The full InChI is InChI=1S/C32H30N2/c1-6-8-15-25(7-2)27-19-22(3)20-28(21-27)32-33-30(26-16-10-9-11-17-26)24(5)31(34-32)29-18-13-12-14-23(29)4/h6-21H,2H2,1,3-5H3/b8-6-,25-15+.

What are the key properties of 2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]-5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine?

2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]-5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine has a molecular weight of 442.61 g/mol, XLogP of 8.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]-5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine is sourced from PubChem (CID 144969354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).