4-phenyl-2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidine

C49H31N3 — CID 118313945

About 4-phenyl-2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidine

4-phenyl-2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidine (PubChem CID 118313945) has the molecular formula C49H31N3 and a molecular weight of 661.81 g/mol. Its IUPAC name is 4-phenyl-2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-phenyl-2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidine
• PubChem CID: 118313945
• Molecular Formula: C49H31N3
• Molecular Weight: 661.81 g/mol
• Exact Mass: 661.25
• IUPAC Name: 4-phenyl-2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidine
• SMILES: c1ccc(-c2cc(-c3ccccc3-c3cccnc3)nc(-c3cccc(-c4ccc5ccc6c(-c7ccccc7)ccc7ccc4c5c76)c3)n2)cc1
• InChI: InChI=1S/C49H31N3/c1-3-11-32(12-4-1)40-24-20-34-23-27-44-41(25-21-35-22-26-43(40)47(34)48(35)44)36-15-9-16-37(29-36)49-51-45(33-13-5-2-6-14-33)30-46(52-49)42-19-8-7-18-39(42)38-17-10-28-50-31-38/h1-31H
• InChIKey: ISXHPGWDWFIHEW-UHFFFAOYSA-N
• XLogP: 12.77
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.81
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidine?

The IUPAC name of 4-phenyl-2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidine (CID 118313945) is 4-phenyl-2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidine.

What is the SMILES notation for 4-phenyl-2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidine?

The canonical SMILES for 4-phenyl-2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccccc3-c3cccnc3)nc(-c3cccc(-c4ccc5ccc6c(-c7ccccc7)ccc7ccc4c5c76)c3)n2)cc1.

What is the InChIKey of 4-phenyl-2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidine?

The InChIKey is ISXHPGWDWFIHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3/c1-3-11-32(12-4-1)40-24-20-34-23-27-44-41(25-21-35-22-26-43(40)47(34)48(35)44)36-15-9-16-37(29-36)49-51-45(33-13-5-2-6-14-33)30-46(52-49)42-19-8-7-18-39(42)38-17-10-28-50-31-38/h1-31H.

What are the key properties of 4-phenyl-2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidine?

4-phenyl-2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 661.81 g/mol, XLogP of 12.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 118313945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).