2-dibenzofuran-1-yl-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine

C51H31N3O — CID 169053906

About 2-dibenzofuran-1-yl-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine

2-dibenzofuran-1-yl-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine (PubChem CID 169053906) has the molecular formula C51H31N3O and a molecular weight of 701.83 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-1-yl-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine
• PubChem CID: 169053906
• Molecular Formula: C51H31N3O
• Molecular Weight: 701.83 g/mol
• Exact Mass: 701.25
• IUPAC Name: 2-dibenzofuran-1-yl-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine
• SMILES: c1cc(-c2ccc(-c3ccc4ccccc4c3)cc2)cc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cccc4oc5ccccc5c34)n2)c1
• InChI: InChI=1S/C51H31N3O/c1-2-12-35-29-37(28-27-32(35)11-1)34-25-23-33(24-26-34)36-14-9-15-39(30-36)49-52-50(44-20-10-22-47-48(44)43-19-7-8-21-46(43)55-47)54-51(53-49)45-31-38-13-3-4-16-40(38)41-17-5-6-18-42(41)45/h1-31H
• InChIKey: QCNQCTBBCGFAAU-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.83
LogP ≤ 5	13.57
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-dibenzofuran-1-yl-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-1-yl-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine (CID 169053906) is 2-dibenzofuran-1-yl-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-1-yl-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-1-yl-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine is c1cc(-c2ccc(-c3ccc4ccccc4c3)cc2)cc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cccc4oc5ccccc5c34)n2)c1.

What is the InChIKey of 2-dibenzofuran-1-yl-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine?

The InChIKey is QCNQCTBBCGFAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3O/c1-2-12-35-29-37(28-27-32(35)11-1)34-25-23-33(24-26-34)36-14-9-15-39(30-36)49-52-50(44-20-10-22-47-48(44)43-19-7-8-21-46(43)55-47)54-51(53-49)45-31-38-13-3-4-16-40(38)41-17-5-6-18-42(41)45/h1-31H.

What are the key properties of 2-dibenzofuran-1-yl-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine?

2-dibenzofuran-1-yl-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine has a molecular weight of 701.83 g/mol, XLogP of 13.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-1-yl-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine is sourced from PubChem (CID 169053906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).