4-phenyl-3-(3-triphenylen-2-ylphenyl)pyrimido[1,2-f]phenanthridin-2-one

C46H28N2O — CID 171448112

About 4-phenyl-3-(3-triphenylen-2-ylphenyl)pyrimido[1,2-f]phenanthridin-2-one

4-phenyl-3-(3-triphenylen-2-ylphenyl)pyrimido[1,2-f]phenanthridin-2-one (PubChem CID 171448112) has the molecular formula C46H28N2O and a molecular weight of 624.74 g/mol. Its IUPAC name is 4-phenyl-3-(3-triphenylen-2-ylphenyl)pyrimido[1,2-f]phenanthridin-2-one.

Molecular Properties

• Compound Name: 4-phenyl-3-(3-triphenylen-2-ylphenyl)pyrimido[1,2-f]phenanthridin-2-one
• PubChem CID: 171448112
• Molecular Formula: C46H28N2O
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.22
• IUPAC Name: 4-phenyl-3-(3-triphenylen-2-ylphenyl)pyrimido[1,2-f]phenanthridin-2-one
• SMILES: O=c1nc2c3ccccc3c3ccccc3n2c(-c2ccccc2)c1-c1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
• InChI: InChI=1S/C46H28N2O/c49-46-43(44(29-13-2-1-3-14-29)48-42-24-11-10-22-39(42)37-21-8-9-23-40(37)45(48)47-46)32-16-12-15-30(27-32)31-25-26-38-35-19-5-4-17-33(35)34-18-6-7-20-36(34)41(38)28-31/h1-28H
• InChIKey: VMLBSGKDPBTKMM-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 34.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	11.46
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 4-phenyl-3-(3-triphenylen-2-ylphenyl)pyrimido[1,2-f]phenanthridin-2-one?

The IUPAC name of 4-phenyl-3-(3-triphenylen-2-ylphenyl)pyrimido[1,2-f]phenanthridin-2-one (CID 171448112) is 4-phenyl-3-(3-triphenylen-2-ylphenyl)pyrimido[1,2-f]phenanthridin-2-one.

What is the SMILES notation for 4-phenyl-3-(3-triphenylen-2-ylphenyl)pyrimido[1,2-f]phenanthridin-2-one?

The canonical SMILES for 4-phenyl-3-(3-triphenylen-2-ylphenyl)pyrimido[1,2-f]phenanthridin-2-one is O=c1nc2c3ccccc3c3ccccc3n2c(-c2ccccc2)c1-c1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.

What is the InChIKey of 4-phenyl-3-(3-triphenylen-2-ylphenyl)pyrimido[1,2-f]phenanthridin-2-one?

The InChIKey is VMLBSGKDPBTKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2O/c49-46-43(44(29-13-2-1-3-14-29)48-42-24-11-10-22-39(42)37-21-8-9-23-40(37)45(48)47-46)32-16-12-15-30(27-32)31-25-26-38-35-19-5-4-17-33(35)34-18-6-7-20-36(34)41(38)28-31/h1-28H.

What are the key properties of 4-phenyl-3-(3-triphenylen-2-ylphenyl)pyrimido[1,2-f]phenanthridin-2-one?

4-phenyl-3-(3-triphenylen-2-ylphenyl)pyrimido[1,2-f]phenanthridin-2-one has a molecular weight of 624.74 g/mol, XLogP of 11.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-3-(3-triphenylen-2-ylphenyl)pyrimido[1,2-f]phenanthridin-2-one is sourced from PubChem (CID 171448112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).