2-dibenzofuran-2-yl-4-(3-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine

C47H27N3O2 — CID 176617094

About 2-dibenzofuran-2-yl-4-(3-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine

2-dibenzofuran-2-yl-4-(3-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine (PubChem CID 176617094) has the molecular formula C47H27N3O2 and a molecular weight of 665.75 g/mol. Its IUPAC name is 2-dibenzofuran-2-yl-4-(3-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-2-yl-4-(3-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
• PubChem CID: 176617094
• Molecular Formula: C47H27N3O2
• Molecular Weight: 665.75 g/mol
• Exact Mass: 665.21
• IUPAC Name: 2-dibenzofuran-2-yl-4-(3-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3cc(-c4ccc5c(ccc6ccccc65)c4)cc4oc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C47H27N3O2/c1-2-11-29(12-3-1)45-48-46(32-21-23-42-38(25-32)36-14-6-8-16-40(36)51-42)50-47(49-45)39-26-33(27-43-44(39)37-15-7-9-17-41(37)52-43)30-20-22-35-31(24-30)19-18-28-10-4-5-13-34(28)35/h1-27H
• InChIKey: CQOHEQQLULSACE-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-2-yl-4-(3-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-2-yl-4-(3-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine (CID 176617094) is 2-dibenzofuran-2-yl-4-(3-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzofuran-2-yl-4-(3-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3cc(-c4ccc5c(ccc6ccccc65)c4)cc4oc5ccccc5c34)n2)cc1.

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

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

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

2-dibenzofuran-2-yl-4-(3-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-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-2-yl-4-(3-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 176617094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).