4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine

C52H35N5 — CID 154611780

About 4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine

4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine (PubChem CID 154611780) has the molecular formula C52H35N5 and a molecular weight of 729.89 g/mol. Its IUPAC name is 4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine.

Molecular Properties

• Compound Name: 4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine
• PubChem CID: 154611780
• Molecular Formula: C52H35N5
• Molecular Weight: 729.89 g/mol
• Exact Mass: 729.29
• IUPAC Name: 4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine
• SMILES: CCc1nc2c3c(-c4ccc(-c5cc(-c6ccc7ccccc7c6)nc(-c6ccc7ccccc7c6)n5)cc4)nc4ccccc4c3ccc2n1-c1ccccc1
• InChI: InChI=1S/C52H35N5/c1-2-48-56-51-47(57(48)41-16-4-3-5-17-41)29-28-43-42-18-10-11-19-44(42)53-50(49(43)51)36-24-22-35(23-25-36)45-32-46(39-26-20-33-12-6-8-14-37(33)30-39)55-52(54-45)40-27-21-34-13-7-9-15-38(34)31-40/h3-32H,2H2,1H3
• InChIKey: MUAOAPBPAQVKSZ-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.89
LogP ≤ 5	13.05
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-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine?

The IUPAC name of 4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine (CID 154611780) is 4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine.

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

The canonical SMILES for 4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine is CCc1nc2c3c(-c4ccc(-c5cc(-c6ccc7ccccc7c6)nc(-c6ccc7ccccc7c6)n5)cc4)nc4ccccc4c3ccc2n1-c1ccccc1.

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

The InChIKey is MUAOAPBPAQVKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N5/c1-2-48-56-51-47(57(48)41-16-4-3-5-17-41)29-28-43-42-18-10-11-19-44(42)53-50(49(43)51)36-24-22-35(23-25-36)45-32-46(39-26-20-33-12-6-8-14-37(33)30-39)55-52(54-45)40-27-21-34-13-7-9-15-38(34)31-40/h3-32H,2H2,1H3.

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

4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine has a molecular weight of 729.89 g/mol, XLogP of 13.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine is sourced from PubChem (CID 154611780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).