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

C46H29N7 — CID 139499068

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

4-[4-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine (PubChem CID 139499068) has the molecular formula C46H29N7 and a molecular weight of 679.79 g/mol. Its IUPAC name is 4-[4-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine.

Molecular Properties

• Compound Name: 4-[4-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine
• PubChem CID: 139499068
• Molecular Formula: C46H29N7
• Molecular Weight: 679.79 g/mol
• Exact Mass: 679.25
• IUPAC Name: 4-[4-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine
• SMILES: c1ccc(-c2nc3c4c(-c5ccc(-c6nc(-c7ccccn7)cc(-c7ccccn7)n6)cc5)nc5ccccc5c4ccc3n2-c2ccccc2)cc1
• InChI: InChI=1S/C46H29N7/c1-3-13-32(14-4-1)46-52-44-41(53(46)33-15-5-2-6-16-33)26-25-35-34-17-7-8-18-36(34)49-43(42(35)44)30-21-23-31(24-22-30)45-50-39(37-19-9-11-27-47-37)29-40(51-45)38-20-10-12-28-48-38/h1-29H
• InChIKey: VQSNZYPIACBREJ-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 82.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.79
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-dipyridin-2-ylpyrimidin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine?

The IUPAC name of 4-[4-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine (CID 139499068) is 4-[4-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine.

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

The canonical SMILES for 4-[4-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine is c1ccc(-c2nc3c4c(-c5ccc(-c6nc(-c7ccccn7)cc(-c7ccccn7)n6)cc5)nc5ccccc5c4ccc3n2-c2ccccc2)cc1.

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

The InChIKey is VQSNZYPIACBREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N7/c1-3-13-32(14-4-1)46-52-44-41(53(46)33-15-5-2-6-16-33)26-25-35-34-17-7-8-18-36(34)49-43(42(35)44)30-21-23-31(24-22-30)45-50-39(37-19-9-11-27-47-37)29-40(51-45)38-20-10-12-28-48-38/h1-29H.

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

4-[4-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine has a molecular weight of 679.79 g/mol, XLogP of 10.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-1,2-diphenylimidazo[4,5-i]phenanthridine is sourced from PubChem (CID 139499068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).