5-dibenzofuran-2-yl-3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenol

C47H29N3O2 — CID 170927359

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

5-dibenzofuran-2-yl-3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenol (PubChem CID 170927359) has the molecular formula C47H29N3O2 and a molecular weight of 667.77 g/mol. Its IUPAC name is 5-dibenzofuran-2-yl-3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenol.

Molecular Properties

• Compound Name: 5-dibenzofuran-2-yl-3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenol
• PubChem CID: 170927359
• Molecular Formula: C47H29N3O2
• Molecular Weight: 667.77 g/mol
• Exact Mass: 667.23
• IUPAC Name: 5-dibenzofuran-2-yl-3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenol
• SMILES: Oc1cc(-c2ccc3oc4ccccc4c3c2)cc(-c2nc(-c3ccccc3)nc(-c3cc4ccccc4c4ccccc34)n2)c1-c1ccccc1
• InChI: InChI=1S/C47H29N3O2/c51-41-28-33(31-23-24-43-38(25-31)37-21-11-12-22-42(37)52-43)27-40(44(41)29-13-3-1-4-14-29)47-49-45(30-15-5-2-6-16-30)48-46(50-47)39-26-32-17-7-8-18-34(32)35-19-9-10-20-36(35)39/h1-28,51H
• InChIKey: DVHVONNLYDSCJO-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-2-yl-3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenol?

The IUPAC name of 5-dibenzofuran-2-yl-3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenol (CID 170927359) is 5-dibenzofuran-2-yl-3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenol.

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

The canonical SMILES for 5-dibenzofuran-2-yl-3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenol is Oc1cc(-c2ccc3oc4ccccc4c3c2)cc(-c2nc(-c3ccccc3)nc(-c3cc4ccccc4c4ccccc34)n2)c1-c1ccccc1.

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

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

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

5-dibenzofuran-2-yl-3-(4-phenanthren-9-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-2-yl-3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenol is sourced from PubChem (CID 170927359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).