4-[4-(4-benzo[c]phenanthren-5-ylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine

C51H33N3 — CID 130265157

About 4-[4-(4-benzo[c]phenanthren-5-ylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine

4-[4-(4-benzo[c]phenanthren-5-ylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130265157) has the molecular formula C51H33N3 and a molecular weight of 687.85 g/mol. Its IUPAC name is 4-[4-(4-benzo[c]phenanthren-5-ylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[4-(4-benzo[c]phenanthren-5-ylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
• PubChem CID: 130265157
• Molecular Formula: C51H33N3
• Molecular Weight: 687.85 g/mol
• Exact Mass: 687.27
• IUPAC Name: 4-[4-(4-benzo[c]phenanthren-5-ylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc(-c5cc6ccc7ccccc7c6c6ccccc56)cc4)cc3)cc(-c3cccc(-c4cccnc4)c3)n2)cc1
• InChI: InChI=1S/C51H33N3/c1-2-11-39(12-3-1)51-53-48(32-49(54-51)41-14-8-13-40(30-41)43-15-9-29-52-33-43)38-26-21-35(22-27-38)34-19-23-37(24-20-34)47-31-42-28-25-36-10-4-5-16-44(36)50(42)46-18-7-6-17-45(46)47/h1-33H
• InChIKey: KJMSDBHDFDMONT-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.85
LogP ≤ 5	13.33
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-[4-(4-benzo[c]phenanthren-5-ylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?

The IUPAC name of 4-[4-(4-benzo[c]phenanthren-5-ylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine (CID 130265157) is 4-[4-(4-benzo[c]phenanthren-5-ylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine.

What is the SMILES notation for 4-[4-(4-benzo[c]phenanthren-5-ylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?

The canonical SMILES for 4-[4-(4-benzo[c]phenanthren-5-ylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2nc(-c3ccc(-c4ccc(-c5cc6ccc7ccccc7c6c6ccccc56)cc4)cc3)cc(-c3cccc(-c4cccnc4)c3)n2)cc1.

What is the InChIKey of 4-[4-(4-benzo[c]phenanthren-5-ylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?

The InChIKey is KJMSDBHDFDMONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3/c1-2-11-39(12-3-1)51-53-48(32-49(54-51)41-14-8-13-40(30-41)43-15-9-29-52-33-43)38-26-21-35(22-27-38)34-19-23-37(24-20-34)47-31-42-28-25-36-10-4-5-16-44(36)50(42)46-18-7-6-17-45(46)47/h1-33H.

What are the key properties of 4-[4-(4-benzo[c]phenanthren-5-ylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?

4-[4-(4-benzo[c]phenanthren-5-ylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 687.85 g/mol, XLogP of 13.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-benzo[c]phenanthren-5-ylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130265157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).