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

C51H31N3O — CID 171732313

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

2-dibenzofuran-4-yl-4-[2-(6-naphthalen-2-ylphenanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 171732313) has the molecular formula C51H31N3O and a molecular weight of 701.83 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-4-[2-(6-naphthalen-2-ylphenanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-4-yl-4-[2-(6-naphthalen-2-ylphenanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 171732313
• Molecular Formula: C51H31N3O
• Molecular Weight: 701.83 g/mol
• Exact Mass: 701.25
• IUPAC Name: 2-dibenzofuran-4-yl-4-[2-(6-naphthalen-2-ylphenanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3-c3ccc4ccc5ccc(-c6ccc7ccccc7c6)cc5c4c3)nc(-c3cccc4c3oc3ccccc34)n2)cc1
• InChI: InChI=1S/C51H31N3O/c1-2-12-35(13-3-1)49-52-50(54-51(53-49)44-19-10-18-42-41-16-8-9-20-47(41)55-48(42)44)43-17-7-6-15-40(43)39-28-25-34-23-22-33-24-27-38(30-45(33)46(34)31-39)37-26-21-32-11-4-5-14-36(32)29-37/h1-31H
• InChIKey: CFSMEAQRTUGDLI-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-4-yl-4-[2-(6-naphthalen-2-ylphenanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-4-yl-4-[2-(6-naphthalen-2-ylphenanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazine (CID 171732313) is 2-dibenzofuran-4-yl-4-[2-(6-naphthalen-2-ylphenanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzofuran-4-yl-4-[2-(6-naphthalen-2-ylphenanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3-c3ccc4ccc5ccc(-c6ccc7ccccc7c6)cc5c4c3)nc(-c3cccc4c3oc3ccccc34)n2)cc1.

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

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

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

2-dibenzofuran-4-yl-4-[2-(6-naphthalen-2-ylphenanthren-3-yl)phenyl]-6-phenyl-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-4-yl-4-[2-(6-naphthalen-2-ylphenanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 171732313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).