2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-10-pyridin-3-ylphenanthridine

C46H30N4 — CID 146549250

About 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-10-pyridin-3-ylphenanthridine

2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-10-pyridin-3-ylphenanthridine (PubChem CID 146549250) has the molecular formula C46H30N4 and a molecular weight of 638.77 g/mol. Its IUPAC name is 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-10-pyridin-3-ylphenanthridine.

Molecular Properties

• Compound Name: 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-10-pyridin-3-ylphenanthridine
• PubChem CID: 146549250
• Molecular Formula: C46H30N4
• Molecular Weight: 638.77 g/mol
• Exact Mass: 638.25
• IUPAC Name: 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-10-pyridin-3-ylphenanthridine
• SMILES: c1ccc(-c2cc(-c3ccc(-c4ccc5nc(-c6ccccc6)c6cccc(-c7cccnc7)c6c5c4)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C46H30N4/c1-4-12-32(13-5-1)42-29-43(50-46(49-42)35-16-8-3-9-17-35)33-23-21-31(22-24-33)36-25-26-41-40(28-36)44-38(37-18-11-27-47-30-37)19-10-20-39(44)45(48-41)34-14-6-2-7-15-34/h1-30H
• InChIKey: IHNBETXQZRVGQA-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.77
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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]-6-phenyl-10-pyridin-3-ylphenanthridine?

The IUPAC name of 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-10-pyridin-3-ylphenanthridine (CID 146549250) is 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-10-pyridin-3-ylphenanthridine.

What is the SMILES notation for 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-10-pyridin-3-ylphenanthridine?

The canonical SMILES for 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-10-pyridin-3-ylphenanthridine is c1ccc(-c2cc(-c3ccc(-c4ccc5nc(-c6ccccc6)c6cccc(-c7cccnc7)c6c5c4)cc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-10-pyridin-3-ylphenanthridine?

The InChIKey is IHNBETXQZRVGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4/c1-4-12-32(13-5-1)42-29-43(50-46(49-42)35-16-8-3-9-17-35)33-23-21-31(22-24-33)36-25-26-41-40(28-36)44-38(37-18-11-27-47-30-37)19-10-20-39(44)45(48-41)34-14-6-2-7-15-34/h1-30H.

What are the key properties of 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-10-pyridin-3-ylphenanthridine?

2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-10-pyridin-3-ylphenanthridine has a molecular weight of 638.77 g/mol, XLogP of 11.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-10-pyridin-3-ylphenanthridine is sourced from PubChem (CID 146549250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).