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

C47H27N3O2 — CID 167181780

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

2-dibenzofuran-4-yl-4-(4-dibenzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine (PubChem CID 167181780) has the molecular formula C47H27N3O2 and a molecular weight of 665.75 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-4-(4-dibenzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-4-yl-4-(4-dibenzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine
• PubChem CID: 167181780
• Molecular Formula: C47H27N3O2
• Molecular Weight: 665.75 g/mol
• Exact Mass: 665.21
• IUPAC Name: 2-dibenzofuran-4-yl-4-(4-dibenzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine
• SMILES: c1ccc2c(c1)cc(-c1nc(-c3ccc(-c4cccc5oc6ccccc6c45)cc3)nc(-c3cccc4c3oc3ccccc34)n1)c1ccccc12
• InChI: InChI=1S/C47H27N3O2/c1-2-12-31-30(11-1)27-39(34-14-4-3-13-33(31)34)47-49-45(48-46(50-47)38-19-9-18-36-35-15-5-7-20-40(35)52-44(36)38)29-25-23-28(24-26-29)32-17-10-22-42-43(32)37-16-6-8-21-41(37)51-42/h1-27H
• InChIKey: LEWDDCANXWLEGF-UHFFFAOYSA-N
• XLogP: 12.64
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.75
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(4-dibenzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-4-yl-4-(4-dibenzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine (CID 167181780) is 2-dibenzofuran-4-yl-4-(4-dibenzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzofuran-4-yl-4-(4-dibenzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine is c1ccc2c(c1)cc(-c1nc(-c3ccc(-c4cccc5oc6ccccc6c45)cc3)nc(-c3cccc4c3oc3ccccc34)n1)c1ccccc12.

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

The InChIKey is LEWDDCANXWLEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N3O2/c1-2-12-31-30(11-1)27-39(34-14-4-3-13-33(31)34)47-49-45(48-46(50-47)38-19-9-18-36-35-15-5-7-20-40(35)52-44(36)38)29-25-23-28(24-26-29)32-17-10-22-42-43(32)37-16-6-8-21-41(37)51-42/h1-27H.

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

2-dibenzofuran-4-yl-4-(4-dibenzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine has a molecular weight of 665.75 g/mol, XLogP of 12.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-4-yl-4-(4-dibenzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine is sourced from PubChem (CID 167181780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).