4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine

C48H31N5 — CID 139498872

About 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine

4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine (PubChem CID 139498872) has the molecular formula C48H31N5 and a molecular weight of 677.81 g/mol. Its IUPAC name is 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine.

Molecular Properties

• Compound Name: 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine
• PubChem CID: 139498872
• Molecular Formula: C48H31N5
• Molecular Weight: 677.81 g/mol
• Exact Mass: 677.26
• IUPAC Name: 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5ccc6c(nc(-c7ccccc7)n6-c6ccccc6)c45)cc3)n2)cc1
• InChI: InChI=1S/C48H31N5/c1-5-15-32(16-6-1)41-31-42(33-17-7-2-8-18-33)51-47(50-41)35-27-25-34(26-28-35)45-44-39(38-23-13-14-24-40(38)49-45)29-30-43-46(44)52-48(36-19-9-3-10-20-36)53(43)37-21-11-4-12-22-37/h1-31H
• InChIKey: YUBDTFJIPFOWKK-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.81
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine?

The IUPAC name of 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine (CID 139498872) is 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine.

What is the SMILES notation for 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine?

The canonical SMILES for 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5ccc6c(nc(-c7ccccc7)n6-c6ccccc6)c45)cc3)n2)cc1.

What is the InChIKey of 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine?

The InChIKey is YUBDTFJIPFOWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N5/c1-5-15-32(16-6-1)41-31-42(33-17-7-2-8-18-33)51-47(50-41)35-27-25-34(26-28-35)45-44-39(38-23-13-14-24-40(38)49-45)29-30-43-46(44)52-48(36-19-9-3-10-20-36)53(43)37-21-11-4-12-22-37/h1-31H.

What are the key properties of 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine?

4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine has a molecular weight of 677.81 g/mol, XLogP of 11.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine is sourced from PubChem (CID 139498872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).