2-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine

C55H35N3 — CID 146548632

About 2-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine

2-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine (PubChem CID 146548632) has the molecular formula C55H35N3 and a molecular weight of 737.91 g/mol. Its IUPAC name is 2-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine.

Molecular Properties

• Compound Name: 2-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine
• PubChem CID: 146548632
• Molecular Formula: C55H35N3
• Molecular Weight: 737.91 g/mol
• Exact Mass: 737.28
• IUPAC Name: 2-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine
• SMILES: c1ccc(-c2nc3ccc(-c4ccc(-c5cc(-c6ccc7ccccc7c6)nc(-c6ccc7ccccc7c6)n5)cc4)cc3c3c(-c4ccccc4)cccc23)cc1
• InChI: InChI=1S/C55H35N3/c1-3-14-39(15-4-1)47-20-11-21-48-53(47)49-34-44(30-31-50(49)56-54(48)41-16-5-2-6-17-41)38-22-26-40(27-23-38)51-35-52(45-28-24-36-12-7-9-18-42(36)32-45)58-55(57-51)46-29-25-37-13-8-10-19-43(37)33-46/h1-35H
• InChIKey: BJMIZSJKGUKBIF-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.91
LogP ≤ 5	14.49
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-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine?

The IUPAC name of 2-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine (CID 146548632) is 2-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine.

What is the SMILES notation for 2-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine?

The canonical SMILES for 2-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine is c1ccc(-c2nc3ccc(-c4ccc(-c5cc(-c6ccc7ccccc7c6)nc(-c6ccc7ccccc7c6)n5)cc4)cc3c3c(-c4ccccc4)cccc23)cc1.

What is the InChIKey of 2-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine?

The InChIKey is BJMIZSJKGUKBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3/c1-3-14-39(15-4-1)47-20-11-21-48-53(47)49-34-44(30-31-50(49)56-54(48)41-16-5-2-6-17-41)38-22-26-40(27-23-38)51-35-52(45-28-24-36-12-7-9-18-42(36)32-45)58-55(57-51)46-29-25-37-13-8-10-19-43(37)33-46/h1-35H.

What are the key properties of 2-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine?

2-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine has a molecular weight of 737.91 g/mol, XLogP of 14.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine is sourced from PubChem (CID 146548632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).