4-(3-dibenzofuran-4-yl-5-naphthalen-1-ylphenyl)-6-phenanthren-3-yl-2-phenylpyrimidine

C52H32N2O — CID 171582841

About 4-(3-dibenzofuran-4-yl-5-naphthalen-1-ylphenyl)-6-phenanthren-3-yl-2-phenylpyrimidine

4-(3-dibenzofuran-4-yl-5-naphthalen-1-ylphenyl)-6-phenanthren-3-yl-2-phenylpyrimidine (PubChem CID 171582841) has the molecular formula C52H32N2O and a molecular weight of 700.84 g/mol. Its IUPAC name is 4-(3-dibenzofuran-4-yl-5-naphthalen-1-ylphenyl)-6-phenanthren-3-yl-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-(3-dibenzofuran-4-yl-5-naphthalen-1-ylphenyl)-6-phenanthren-3-yl-2-phenylpyrimidine
• PubChem CID: 171582841
• Molecular Formula: C52H32N2O
• Molecular Weight: 700.84 g/mol
• Exact Mass: 700.25
• IUPAC Name: 4-(3-dibenzofuran-4-yl-5-naphthalen-1-ylphenyl)-6-phenanthren-3-yl-2-phenylpyrimidine
• SMILES: c1ccc(-c2nc(-c3cc(-c4cccc5ccccc45)cc(-c4cccc5c4oc4ccccc45)c3)cc(-c3ccc4ccc5ccccc5c4c3)n2)cc1
• InChI: InChI=1S/C52H32N2O/c1-2-14-36(15-3-1)52-53-48(37-27-26-35-25-24-34-13-5-7-18-42(34)47(35)31-37)32-49(54-52)40-29-38(43-20-10-16-33-12-4-6-17-41(33)43)28-39(30-40)44-21-11-22-46-45-19-8-9-23-50(45)55-51(44)46/h1-32H
• InChIKey: DDCXAKKUKBRKJT-UHFFFAOYSA-N
• XLogP: 14.17
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.84
LogP ≤ 5	14.17
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-dibenzofuran-4-yl-5-naphthalen-1-ylphenyl)-6-phenanthren-3-yl-2-phenylpyrimidine?

The IUPAC name of 4-(3-dibenzofuran-4-yl-5-naphthalen-1-ylphenyl)-6-phenanthren-3-yl-2-phenylpyrimidine (CID 171582841) is 4-(3-dibenzofuran-4-yl-5-naphthalen-1-ylphenyl)-6-phenanthren-3-yl-2-phenylpyrimidine.

What is the SMILES notation for 4-(3-dibenzofuran-4-yl-5-naphthalen-1-ylphenyl)-6-phenanthren-3-yl-2-phenylpyrimidine?

The canonical SMILES for 4-(3-dibenzofuran-4-yl-5-naphthalen-1-ylphenyl)-6-phenanthren-3-yl-2-phenylpyrimidine is c1ccc(-c2nc(-c3cc(-c4cccc5ccccc45)cc(-c4cccc5c4oc4ccccc45)c3)cc(-c3ccc4ccc5ccccc5c4c3)n2)cc1.

What is the InChIKey of 4-(3-dibenzofuran-4-yl-5-naphthalen-1-ylphenyl)-6-phenanthren-3-yl-2-phenylpyrimidine?

The InChIKey is DDCXAKKUKBRKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2O/c1-2-14-36(15-3-1)52-53-48(37-27-26-35-25-24-34-13-5-7-18-42(34)47(35)31-37)32-49(54-52)40-29-38(43-20-10-16-33-12-4-6-17-41(33)43)28-39(30-40)44-21-11-22-46-45-19-8-9-23-50(45)55-51(44)46/h1-32H.

What are the key properties of 4-(3-dibenzofuran-4-yl-5-naphthalen-1-ylphenyl)-6-phenanthren-3-yl-2-phenylpyrimidine?

4-(3-dibenzofuran-4-yl-5-naphthalen-1-ylphenyl)-6-phenanthren-3-yl-2-phenylpyrimidine has a molecular weight of 700.84 g/mol, XLogP of 14.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-dibenzofuran-4-yl-5-naphthalen-1-ylphenyl)-6-phenanthren-3-yl-2-phenylpyrimidine is sourced from PubChem (CID 171582841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).