2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenyl-6-(2-phenylphenyl)phenanthridine

C53H35N3 — CID 146548752

About 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenyl-6-(2-phenylphenyl)phenanthridine

2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenyl-6-(2-phenylphenyl)phenanthridine (PubChem CID 146548752) has the molecular formula C53H35N3 and a molecular weight of 713.88 g/mol. Its IUPAC name is 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenyl-6-(2-phenylphenyl)phenanthridine.

Molecular Properties

• Compound Name: 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenyl-6-(2-phenylphenyl)phenanthridine
• PubChem CID: 146548752
• Molecular Formula: C53H35N3
• Molecular Weight: 713.88 g/mol
• Exact Mass: 713.28
• IUPAC Name: 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenyl-6-(2-phenylphenyl)phenanthridine
• SMILES: c1ccc(-c2cc(-c3ccc(-c4ccc5nc(-c6ccccc6-c6ccccc6)c6cccc(-c7ccccc7)c6c5c4)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C53H35N3/c1-5-16-37(17-6-1)43-24-13-14-25-45(43)52-46-27-15-26-44(38-18-7-2-8-19-38)51(46)47-34-42(32-33-48(47)54-52)36-28-30-40(31-29-36)50-35-49(39-20-9-3-10-21-39)55-53(56-50)41-22-11-4-12-23-41/h1-35H
• InChIKey: XEXPBWXMISIWLK-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.88
LogP ≤ 5	13.85
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 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenyl-6-(2-phenylphenyl)phenanthridine?

The IUPAC name of 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenyl-6-(2-phenylphenyl)phenanthridine (CID 146548752) is 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenyl-6-(2-phenylphenyl)phenanthridine.

What is the SMILES notation for 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenyl-6-(2-phenylphenyl)phenanthridine?

The canonical SMILES for 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenyl-6-(2-phenylphenyl)phenanthridine is c1ccc(-c2cc(-c3ccc(-c4ccc5nc(-c6ccccc6-c6ccccc6)c6cccc(-c7ccccc7)c6c5c4)cc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenyl-6-(2-phenylphenyl)phenanthridine?

The InChIKey is XEXPBWXMISIWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N3/c1-5-16-37(17-6-1)43-24-13-14-25-45(43)52-46-27-15-26-44(38-18-7-2-8-19-38)51(46)47-34-42(32-33-48(47)54-52)36-28-30-40(31-29-36)50-35-49(39-20-9-3-10-21-39)55-53(56-50)41-22-11-4-12-23-41/h1-35H.

What are the key properties of 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenyl-6-(2-phenylphenyl)phenanthridine?

2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenyl-6-(2-phenylphenyl)phenanthridine has a molecular weight of 713.88 g/mol, XLogP of 13.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenyl-6-(2-phenylphenyl)phenanthridine is sourced from PubChem (CID 146548752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).