4-[3-(4-phenanthren-9-ylphenyl)dibenzofuran-4-yl]-2,6-diphenylpyrimidine

C48H30N2O — CID 142491239

About 4-[3-(4-phenanthren-9-ylphenyl)dibenzofuran-4-yl]-2,6-diphenylpyrimidine

4-[3-(4-phenanthren-9-ylphenyl)dibenzofuran-4-yl]-2,6-diphenylpyrimidine (PubChem CID 142491239) has the molecular formula C48H30N2O and a molecular weight of 650.78 g/mol. Its IUPAC name is 4-[3-(4-phenanthren-9-ylphenyl)dibenzofuran-4-yl]-2,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 4-[3-(4-phenanthren-9-ylphenyl)dibenzofuran-4-yl]-2,6-diphenylpyrimidine
• PubChem CID: 142491239
• Molecular Formula: C48H30N2O
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.24
• IUPAC Name: 4-[3-(4-phenanthren-9-ylphenyl)dibenzofuran-4-yl]-2,6-diphenylpyrimidine
• SMILES: c1ccc(-c2cc(-c3c(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)ccc4c3oc3ccccc34)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C48H30N2O/c1-3-13-33(14-4-1)43-30-44(50-48(49-43)34-15-5-2-6-16-34)46-37(27-28-41-40-21-11-12-22-45(40)51-47(41)46)31-23-25-32(26-24-31)42-29-35-17-7-8-18-36(35)38-19-9-10-20-39(38)42/h1-30H
• InChIKey: LRTFNPVSYWGXNH-UHFFFAOYSA-N
• XLogP: 13.02
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	13.02
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-[3-(4-phenanthren-9-ylphenyl)dibenzofuran-4-yl]-2,6-diphenylpyrimidine?

The IUPAC name of 4-[3-(4-phenanthren-9-ylphenyl)dibenzofuran-4-yl]-2,6-diphenylpyrimidine (CID 142491239) is 4-[3-(4-phenanthren-9-ylphenyl)dibenzofuran-4-yl]-2,6-diphenylpyrimidine.

What is the SMILES notation for 4-[3-(4-phenanthren-9-ylphenyl)dibenzofuran-4-yl]-2,6-diphenylpyrimidine?

The canonical SMILES for 4-[3-(4-phenanthren-9-ylphenyl)dibenzofuran-4-yl]-2,6-diphenylpyrimidine is c1ccc(-c2cc(-c3c(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)ccc4c3oc3ccccc34)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 4-[3-(4-phenanthren-9-ylphenyl)dibenzofuran-4-yl]-2,6-diphenylpyrimidine?

The InChIKey is LRTFNPVSYWGXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2O/c1-3-13-33(14-4-1)43-30-44(50-48(49-43)34-15-5-2-6-16-34)46-37(27-28-41-40-21-11-12-22-45(40)51-47(41)46)31-23-25-32(26-24-31)42-29-35-17-7-8-18-36(35)38-19-9-10-20-39(38)42/h1-30H.

What are the key properties of 4-[3-(4-phenanthren-9-ylphenyl)dibenzofuran-4-yl]-2,6-diphenylpyrimidine?

4-[3-(4-phenanthren-9-ylphenyl)dibenzofuran-4-yl]-2,6-diphenylpyrimidine has a molecular weight of 650.78 g/mol, XLogP of 13.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-phenanthren-9-ylphenyl)dibenzofuran-4-yl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 142491239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).