2-[4-[2-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]phenyl]propan-2-yl]phenyl]-4,6-diphenylpyrimidine

C41H34N2 — CID 146384699

About 2-[4-[2-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]phenyl]propan-2-yl]phenyl]-4,6-diphenylpyrimidine

2-[4-[2-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]phenyl]propan-2-yl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 146384699) has the molecular formula C41H34N2 and a molecular weight of 554.74 g/mol. Its IUPAC name is 2-[4-[2-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]phenyl]propan-2-yl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]phenyl]propan-2-yl]phenyl]-4,6-diphenylpyrimidine
• PubChem CID: 146384699
• Molecular Formula: C41H34N2
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.27
• IUPAC Name: 2-[4-[2-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]phenyl]propan-2-yl]phenyl]-4,6-diphenylpyrimidine
• SMILES: C=C/C=C\c1ccccc1-c1ccc(C(C)(C)c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C41H34N2/c1-4-5-14-30-15-12-13-20-37(30)31-21-25-35(26-22-31)41(2,3)36-27-23-34(24-28-36)40-42-38(32-16-8-6-9-17-32)29-39(43-40)33-18-10-7-11-19-33/h4-29H,1H2,2-3H3/b14-5-
• InChIKey: HJAGVFGQNUROSC-RZNTYIFUSA-N
• XLogP: 10.67
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	10.67
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-[2-[(1Z)-buta-1,3-dienyl]phenyl]phenyl]propan-2-yl]phenyl]-4,6-diphenylpyrimidine?

The IUPAC name of 2-[4-[2-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]phenyl]propan-2-yl]phenyl]-4,6-diphenylpyrimidine (CID 146384699) is 2-[4-[2-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]phenyl]propan-2-yl]phenyl]-4,6-diphenylpyrimidine.

What is the SMILES notation for 2-[4-[2-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]phenyl]propan-2-yl]phenyl]-4,6-diphenylpyrimidine?

The canonical SMILES for 2-[4-[2-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]phenyl]propan-2-yl]phenyl]-4,6-diphenylpyrimidine is C=C/C=C\c1ccccc1-c1ccc(C(C)(C)c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 2-[4-[2-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]phenyl]propan-2-yl]phenyl]-4,6-diphenylpyrimidine?

The InChIKey is HJAGVFGQNUROSC-RZNTYIFUSA-N. The full InChI is InChI=1S/C41H34N2/c1-4-5-14-30-15-12-13-20-37(30)31-21-25-35(26-22-31)41(2,3)36-27-23-34(24-28-36)40-42-38(32-16-8-6-9-17-32)29-39(43-40)33-18-10-7-11-19-33/h4-29H,1H2,2-3H3/b14-5-.

What are the key properties of 2-[4-[2-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]phenyl]propan-2-yl]phenyl]-4,6-diphenylpyrimidine?

2-[4-[2-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]phenyl]propan-2-yl]phenyl]-4,6-diphenylpyrimidine has a molecular weight of 554.74 g/mol, XLogP of 10.67, 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-[2-[(1Z)-buta-1,3-dienyl]phenyl]phenyl]propan-2-yl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 146384699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).