4-[2-[(3Z)-5-methyl-5-phenylhexa-1,3-dien-2-yl]phenyl]-6-phenyl-2-[2-(4-phenylphenyl)phenyl]pyrimidine

C47H38N2 — CID 145018393

About 4-[2-[(3Z)-5-methyl-5-phenylhexa-1,3-dien-2-yl]phenyl]-6-phenyl-2-[2-(4-phenylphenyl)phenyl]pyrimidine

4-[2-[(3Z)-5-methyl-5-phenylhexa-1,3-dien-2-yl]phenyl]-6-phenyl-2-[2-(4-phenylphenyl)phenyl]pyrimidine (PubChem CID 145018393) has the molecular formula C47H38N2 and a molecular weight of 630.84 g/mol. Its IUPAC name is 4-[2-[(3Z)-5-methyl-5-phenylhexa-1,3-dien-2-yl]phenyl]-6-phenyl-2-[2-(4-phenylphenyl)phenyl]pyrimidine.

Molecular Properties

• Compound Name: 4-[2-[(3Z)-5-methyl-5-phenylhexa-1,3-dien-2-yl]phenyl]-6-phenyl-2-[2-(4-phenylphenyl)phenyl]pyrimidine
• PubChem CID: 145018393
• Molecular Formula: C47H38N2
• Molecular Weight: 630.84 g/mol
• Exact Mass: 630.30
• IUPAC Name: 4-[2-[(3Z)-5-methyl-5-phenylhexa-1,3-dien-2-yl]phenyl]-6-phenyl-2-[2-(4-phenylphenyl)phenyl]pyrimidine
• SMILES: C=C(/C=C\C(C)(C)c1ccccc1)c1ccccc1-c1cc(-c2ccccc2)nc(-c2ccccc2-c2ccc(-c3ccccc3)cc2)n1
• InChI: InChI=1S/C47H38N2/c1-34(31-32-47(2,3)39-21-11-6-12-22-39)40-23-13-15-25-42(40)45-33-44(38-19-9-5-10-20-38)48-46(49-45)43-26-16-14-24-41(43)37-29-27-36(28-30-37)35-17-7-4-8-18-35/h4-33H,1H2,2-3H3/b32-31-
• InChIKey: BTHRNOCKNYAWBU-MVJHLKBCSA-N
• XLogP: 12.36
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.84
LogP ≤ 5	12.36
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 4-[2-[(3Z)-5-methyl-5-phenylhexa-1,3-dien-2-yl]phenyl]-6-phenyl-2-[2-(4-phenylphenyl)phenyl]pyrimidine?

The IUPAC name of 4-[2-[(3Z)-5-methyl-5-phenylhexa-1,3-dien-2-yl]phenyl]-6-phenyl-2-[2-(4-phenylphenyl)phenyl]pyrimidine (CID 145018393) is 4-[2-[(3Z)-5-methyl-5-phenylhexa-1,3-dien-2-yl]phenyl]-6-phenyl-2-[2-(4-phenylphenyl)phenyl]pyrimidine.

What is the SMILES notation for 4-[2-[(3Z)-5-methyl-5-phenylhexa-1,3-dien-2-yl]phenyl]-6-phenyl-2-[2-(4-phenylphenyl)phenyl]pyrimidine?

The canonical SMILES for 4-[2-[(3Z)-5-methyl-5-phenylhexa-1,3-dien-2-yl]phenyl]-6-phenyl-2-[2-(4-phenylphenyl)phenyl]pyrimidine is C=C(/C=C\C(C)(C)c1ccccc1)c1ccccc1-c1cc(-c2ccccc2)nc(-c2ccccc2-c2ccc(-c3ccccc3)cc2)n1.

What is the InChIKey of 4-[2-[(3Z)-5-methyl-5-phenylhexa-1,3-dien-2-yl]phenyl]-6-phenyl-2-[2-(4-phenylphenyl)phenyl]pyrimidine?

The InChIKey is BTHRNOCKNYAWBU-MVJHLKBCSA-N. The full InChI is InChI=1S/C47H38N2/c1-34(31-32-47(2,3)39-21-11-6-12-22-39)40-23-13-15-25-42(40)45-33-44(38-19-9-5-10-20-38)48-46(49-45)43-26-16-14-24-41(43)37-29-27-36(28-30-37)35-17-7-4-8-18-35/h4-33H,1H2,2-3H3/b32-31-.

What are the key properties of 4-[2-[(3Z)-5-methyl-5-phenylhexa-1,3-dien-2-yl]phenyl]-6-phenyl-2-[2-(4-phenylphenyl)phenyl]pyrimidine?

4-[2-[(3Z)-5-methyl-5-phenylhexa-1,3-dien-2-yl]phenyl]-6-phenyl-2-[2-(4-phenylphenyl)phenyl]pyrimidine has a molecular weight of 630.84 g/mol, XLogP of 12.36, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3Z)-5-methyl-5-phenylhexa-1,3-dien-2-yl]phenyl]-6-phenyl-2-[2-(4-phenylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 145018393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).