4-(4-naphthalen-1-ylphenyl)-6-(7-phenylphenanthren-2-yl)-2-(4-phenylphenyl)pyrimidine

C52H34N2 — CID 168844850

About 4-(4-naphthalen-1-ylphenyl)-6-(7-phenylphenanthren-2-yl)-2-(4-phenylphenyl)pyrimidine

4-(4-naphthalen-1-ylphenyl)-6-(7-phenylphenanthren-2-yl)-2-(4-phenylphenyl)pyrimidine (PubChem CID 168844850) has the molecular formula C52H34N2 and a molecular weight of 686.86 g/mol. Its IUPAC name is 4-(4-naphthalen-1-ylphenyl)-6-(7-phenylphenanthren-2-yl)-2-(4-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-(4-naphthalen-1-ylphenyl)-6-(7-phenylphenanthren-2-yl)-2-(4-phenylphenyl)pyrimidine
• PubChem CID: 168844850
• Molecular Formula: C52H34N2
• Molecular Weight: 686.86 g/mol
• Exact Mass: 686.27
• IUPAC Name: 4-(4-naphthalen-1-ylphenyl)-6-(7-phenylphenanthren-2-yl)-2-(4-phenylphenyl)pyrimidine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-c5cccc6ccccc56)cc4)cc(-c4ccc5c(ccc6cc(-c7ccccc7)ccc65)c4)n3)cc2)cc1
• InChI: InChI=1S/C52H34N2/c1-3-10-35(11-4-1)37-18-24-41(25-19-37)52-53-50(40-22-20-39(21-23-40)47-17-9-15-38-14-7-8-16-46(38)47)34-51(54-52)45-29-31-49-44(33-45)27-26-43-32-42(28-30-48(43)49)36-12-5-2-6-13-36/h1-34H
• InChIKey: MNIQQOHZGOOBHK-UHFFFAOYSA-N
• XLogP: 13.94
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.86
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-naphthalen-1-ylphenyl)-6-(7-phenylphenanthren-2-yl)-2-(4-phenylphenyl)pyrimidine?

The IUPAC name of 4-(4-naphthalen-1-ylphenyl)-6-(7-phenylphenanthren-2-yl)-2-(4-phenylphenyl)pyrimidine (CID 168844850) is 4-(4-naphthalen-1-ylphenyl)-6-(7-phenylphenanthren-2-yl)-2-(4-phenylphenyl)pyrimidine.

What is the SMILES notation for 4-(4-naphthalen-1-ylphenyl)-6-(7-phenylphenanthren-2-yl)-2-(4-phenylphenyl)pyrimidine?

The canonical SMILES for 4-(4-naphthalen-1-ylphenyl)-6-(7-phenylphenanthren-2-yl)-2-(4-phenylphenyl)pyrimidine is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5cccc6ccccc56)cc4)cc(-c4ccc5c(ccc6cc(-c7ccccc7)ccc65)c4)n3)cc2)cc1.

What is the InChIKey of 4-(4-naphthalen-1-ylphenyl)-6-(7-phenylphenanthren-2-yl)-2-(4-phenylphenyl)pyrimidine?

The InChIKey is MNIQQOHZGOOBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2/c1-3-10-35(11-4-1)37-18-24-41(25-19-37)52-53-50(40-22-20-39(21-23-40)47-17-9-15-38-14-7-8-16-46(38)47)34-51(54-52)45-29-31-49-44(33-45)27-26-43-32-42(28-30-48(43)49)36-12-5-2-6-13-36/h1-34H.

What are the key properties of 4-(4-naphthalen-1-ylphenyl)-6-(7-phenylphenanthren-2-yl)-2-(4-phenylphenyl)pyrimidine?

4-(4-naphthalen-1-ylphenyl)-6-(7-phenylphenanthren-2-yl)-2-(4-phenylphenyl)pyrimidine has a molecular weight of 686.86 g/mol, XLogP of 13.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-naphthalen-1-ylphenyl)-6-(7-phenylphenanthren-2-yl)-2-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 168844850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).