4-[3-dibenzofuran-2-yl-5-(2-phenanthren-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine

C54H34N2O — CID 171583028

About 4-[3-dibenzofuran-2-yl-5-(2-phenanthren-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine

4-[3-dibenzofuran-2-yl-5-(2-phenanthren-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine (PubChem CID 171583028) has the molecular formula C54H34N2O and a molecular weight of 726.88 g/mol. Its IUPAC name is 4-[3-dibenzofuran-2-yl-5-(2-phenanthren-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 4-[3-dibenzofuran-2-yl-5-(2-phenanthren-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine
• PubChem CID: 171583028
• Molecular Formula: C54H34N2O
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.27
• IUPAC Name: 4-[3-dibenzofuran-2-yl-5-(2-phenanthren-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine
• SMILES: c1ccc(-c2cc(-c3cc(-c4ccc5oc6ccccc6c5c4)cc(-c4ccccc4-c4ccc5ccc6ccccc6c5c4)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C54H34N2O/c1-3-14-37(15-4-1)50-34-51(56-54(55-50)38-16-5-2-6-17-38)43-30-41(39-27-28-53-49(32-39)47-21-11-12-22-52(47)57-53)29-42(31-43)46-20-10-9-19-45(46)40-26-25-36-24-23-35-13-7-8-18-44(35)48(36)33-40/h1-34H
• InChIKey: OOQVSJQFTACWHC-UHFFFAOYSA-N
• XLogP: 14.68
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.88
LogP ≤ 5	14.68
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-2-yl-5-(2-phenanthren-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine?

The IUPAC name of 4-[3-dibenzofuran-2-yl-5-(2-phenanthren-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine (CID 171583028) is 4-[3-dibenzofuran-2-yl-5-(2-phenanthren-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine.

What is the SMILES notation for 4-[3-dibenzofuran-2-yl-5-(2-phenanthren-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine?

The canonical SMILES for 4-[3-dibenzofuran-2-yl-5-(2-phenanthren-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine is c1ccc(-c2cc(-c3cc(-c4ccc5oc6ccccc6c5c4)cc(-c4ccccc4-c4ccc5ccc6ccccc6c5c4)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 4-[3-dibenzofuran-2-yl-5-(2-phenanthren-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine?

The InChIKey is OOQVSJQFTACWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N2O/c1-3-14-37(15-4-1)50-34-51(56-54(55-50)38-16-5-2-6-17-38)43-30-41(39-27-28-53-49(32-39)47-21-11-12-22-52(47)57-53)29-42(31-43)46-20-10-9-19-45(46)40-26-25-36-24-23-35-13-7-8-18-44(35)48(36)33-40/h1-34H.

What are the key properties of 4-[3-dibenzofuran-2-yl-5-(2-phenanthren-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine?

4-[3-dibenzofuran-2-yl-5-(2-phenanthren-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine has a molecular weight of 726.88 g/mol, XLogP of 14.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-dibenzofuran-2-yl-5-(2-phenanthren-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 171583028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).