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

C47H27N3O2 — CID 166743657

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

2-(9-dibenzofuran-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine (PubChem CID 166743657) has the molecular formula C47H27N3O2 and a molecular weight of 665.75 g/mol. Its IUPAC name is 2-(9-dibenzofuran-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9-dibenzofuran-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 166743657
• Molecular Formula: C47H27N3O2
• Molecular Weight: 665.75 g/mol
• Exact Mass: 665.21
• IUPAC Name: 2-(9-dibenzofuran-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc4c(ccc5ccccc54)c3)nc(-c3cccc4oc5cccc(-c6ccc7oc8ccccc8c7c6)c5c34)n2)cc1
• InChI: InChI=1S/C47H27N3O2/c1-2-11-29(12-3-1)45-48-46(32-22-24-34-30(26-32)21-20-28-10-4-5-13-33(28)34)50-47(49-45)37-16-9-19-42-44(37)43-35(15-8-18-41(43)52-42)31-23-25-40-38(27-31)36-14-6-7-17-39(36)51-40/h1-27H
• InChIKey: DUAHIPMCQBGZBZ-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-(9-dibenzofuran-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(9-dibenzofuran-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine (CID 166743657) is 2-(9-dibenzofuran-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-(9-dibenzofuran-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4c(ccc5ccccc54)c3)nc(-c3cccc4oc5cccc(-c6ccc7oc8ccccc8c7c6)c5c34)n2)cc1.

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

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

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

2-(9-dibenzofuran-2-yldibenzofuran-1-yl)-4-phenanthren-2-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-(9-dibenzofuran-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 166743657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).