2-(3-dibenzofuran-2-ylphenyl)-3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenol

C47H29N3O2 — CID 170926697

About 2-(3-dibenzofuran-2-ylphenyl)-3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenol

2-(3-dibenzofuran-2-ylphenyl)-3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenol (PubChem CID 170926697) has the molecular formula C47H29N3O2 and a molecular weight of 667.77 g/mol. Its IUPAC name is 2-(3-dibenzofuran-2-ylphenyl)-3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenol.

Molecular Properties

• Compound Name: 2-(3-dibenzofuran-2-ylphenyl)-3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenol
• PubChem CID: 170926697
• Molecular Formula: C47H29N3O2
• Molecular Weight: 667.77 g/mol
• Exact Mass: 667.23
• IUPAC Name: 2-(3-dibenzofuran-2-ylphenyl)-3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenol
• SMILES: Oc1cccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(ccc5ccccc54)c3)n2)c1-c1cccc(-c2ccc3oc4ccccc4c3c2)c1
• InChI: InChI=1S/C47H29N3O2/c51-41-18-9-17-39(44(41)34-14-8-13-31(26-34)32-23-25-43-40(28-32)38-16-6-7-19-42(38)52-43)47-49-45(30-11-2-1-3-12-30)48-46(50-47)35-22-24-37-33(27-35)21-20-29-10-4-5-15-36(29)37/h1-28,51H
• InChIKey: FGBIYFVVECWSME-UHFFFAOYSA-N
• XLogP: 12.12
• TPSA: 72.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.77
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	1
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-(3-dibenzofuran-2-ylphenyl)-3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenol?

The IUPAC name of 2-(3-dibenzofuran-2-ylphenyl)-3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenol (CID 170926697) is 2-(3-dibenzofuran-2-ylphenyl)-3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenol.

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

The canonical SMILES for 2-(3-dibenzofuran-2-ylphenyl)-3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenol is Oc1cccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(ccc5ccccc54)c3)n2)c1-c1cccc(-c2ccc3oc4ccccc4c3c2)c1.

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

The InChIKey is FGBIYFVVECWSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3O2/c51-41-18-9-17-39(44(41)34-14-8-13-31(26-34)32-23-25-43-40(28-32)38-16-6-7-19-42(38)52-43)47-49-45(30-11-2-1-3-12-30)48-46(50-47)35-22-24-37-33(27-35)21-20-29-10-4-5-15-36(29)37/h1-28,51H.

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

2-(3-dibenzofuran-2-ylphenyl)-3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenol has a molecular weight of 667.77 g/mol, XLogP of 12.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-dibenzofuran-2-ylphenyl)-3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenol is sourced from PubChem (CID 170926697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).