2-[4-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)propan-2-yl]phenyl]-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenylpyrimidine

C38H36N2 — CID 146384879

About 2-[4-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)propan-2-yl]phenyl]-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenylpyrimidine

2-[4-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)propan-2-yl]phenyl]-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenylpyrimidine (PubChem CID 146384879) has the molecular formula C38H36N2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 2-[4-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)propan-2-yl]phenyl]-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenylpyrimidine.

Molecular Properties

• Compound Name: 2-[4-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)propan-2-yl]phenyl]-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenylpyrimidine
• PubChem CID: 146384879
• Molecular Formula: C38H36N2
• Molecular Weight: 520.72 g/mol
• Exact Mass: 520.29
• IUPAC Name: 2-[4-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)propan-2-yl]phenyl]-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenylpyrimidine
• SMILES: C=C/C=C\C=C(/C)c1cc(-c2ccccc2)nc(-c2ccc(C(C)(C)c3ccc(C4=CCCC=C4)cc3)cc2)n1
• InChI: InChI=1S/C38H36N2/c1-5-6-9-14-28(2)35-27-36(31-17-12-8-13-18-31)40-37(39-35)32-21-25-34(26-22-32)38(3,4)33-23-19-30(20-24-33)29-15-10-7-11-16-29/h5-6,8-10,12-27H,1,7,11H2,2-4H3/b9-6-,28-14+
• InChIKey: XFTGIIOXROAUSQ-PQMPXMRXSA-N
• XLogP: 10.02
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.72
LogP ≤ 5	10.02
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-[4-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)propan-2-yl]phenyl]-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenylpyrimidine?

The IUPAC name of 2-[4-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)propan-2-yl]phenyl]-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenylpyrimidine (CID 146384879) is 2-[4-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)propan-2-yl]phenyl]-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenylpyrimidine.

What is the SMILES notation for 2-[4-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)propan-2-yl]phenyl]-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenylpyrimidine?

The canonical SMILES for 2-[4-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)propan-2-yl]phenyl]-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenylpyrimidine is C=C/C=C\C=C(/C)c1cc(-c2ccccc2)nc(-c2ccc(C(C)(C)c3ccc(C4=CCCC=C4)cc3)cc2)n1.

What is the InChIKey of 2-[4-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)propan-2-yl]phenyl]-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenylpyrimidine?

The InChIKey is XFTGIIOXROAUSQ-PQMPXMRXSA-N. The full InChI is InChI=1S/C38H36N2/c1-5-6-9-14-28(2)35-27-36(31-17-12-8-13-18-31)40-37(39-35)32-21-25-34(26-22-32)38(3,4)33-23-19-30(20-24-33)29-15-10-7-11-16-29/h5-6,8-10,12-27H,1,7,11H2,2-4H3/b9-6-,28-14+.

What are the key properties of 2-[4-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)propan-2-yl]phenyl]-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenylpyrimidine?

2-[4-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)propan-2-yl]phenyl]-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenylpyrimidine has a molecular weight of 520.72 g/mol, XLogP of 10.02, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)propan-2-yl]phenyl]-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenylpyrimidine is sourced from PubChem (CID 146384879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).