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

C47H29N3O2 — CID 170926542

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

5-dibenzofuran-4-yl-3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenol (PubChem CID 170926542) has the molecular formula C47H29N3O2 and a molecular weight of 667.77 g/mol. Its IUPAC name is 5-dibenzofuran-4-yl-3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenol.

Molecular Properties

• Compound Name: 5-dibenzofuran-4-yl-3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenol
• PubChem CID: 170926542
• Molecular Formula: C47H29N3O2
• Molecular Weight: 667.77 g/mol
• Exact Mass: 667.23
• IUPAC Name: 5-dibenzofuran-4-yl-3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenol
• SMILES: Oc1cc(-c2cccc3c2oc2ccccc23)cc(-c2nc(-c3ccccc3)nc(-c3ccc4c(ccc5ccccc54)c3)n2)c1-c1ccccc1
• InChI: InChI=1S/C47H29N3O2/c51-41-28-34(37-19-11-20-39-38-18-9-10-21-42(38)52-44(37)39)27-40(43(41)30-13-3-1-4-14-30)47-49-45(31-15-5-2-6-16-31)48-46(50-47)33-24-25-36-32(26-33)23-22-29-12-7-8-17-35(29)36/h1-28,51H
• InChIKey: CYXJSVFMRNCOEM-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 5-dibenzofuran-4-yl-3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenol?

The IUPAC name of 5-dibenzofuran-4-yl-3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenol (CID 170926542) is 5-dibenzofuran-4-yl-3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenol.

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

The canonical SMILES for 5-dibenzofuran-4-yl-3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenol is Oc1cc(-c2cccc3c2oc2ccccc23)cc(-c2nc(-c3ccccc3)nc(-c3ccc4c(ccc5ccccc54)c3)n2)c1-c1ccccc1.

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

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

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

5-dibenzofuran-4-yl-3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenol 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 5-dibenzofuran-4-yl-3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenol is sourced from PubChem (CID 170926542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).