2,4-di(dibenzofuran-4-yl)-6-(3-phenanthren-4-ylphenyl)-1,3,5-triazine

C47H27N3O2 — CID 169278664

About 2,4-di(dibenzofuran-4-yl)-6-(3-phenanthren-4-ylphenyl)-1,3,5-triazine

2,4-di(dibenzofuran-4-yl)-6-(3-phenanthren-4-ylphenyl)-1,3,5-triazine (PubChem CID 169278664) has the molecular formula C47H27N3O2 and a molecular weight of 665.75 g/mol. Its IUPAC name is 2,4-di(dibenzofuran-4-yl)-6-(3-phenanthren-4-ylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-di(dibenzofuran-4-yl)-6-(3-phenanthren-4-ylphenyl)-1,3,5-triazine
• PubChem CID: 169278664
• Molecular Formula: C47H27N3O2
• Molecular Weight: 665.75 g/mol
• Exact Mass: 665.21
• IUPAC Name: 2,4-di(dibenzofuran-4-yl)-6-(3-phenanthren-4-ylphenyl)-1,3,5-triazine
• SMILES: c1cc(-c2nc(-c3cccc4c3oc3ccccc34)nc(-c3cccc4c3oc3ccccc34)n2)cc(-c2cccc3ccc4ccccc4c23)c1
• InChI: InChI=1S/C47H27N3O2/c1-2-15-32-28(11-1)25-26-29-12-8-18-33(42(29)32)30-13-7-14-31(27-30)45-48-46(38-21-9-19-36-34-16-3-5-23-40(34)51-43(36)38)50-47(49-45)39-22-10-20-37-35-17-4-6-24-41(35)52-44(37)39/h1-27H
• InChIKey: RVKVTJMFRQPAHB-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 2,4-di(dibenzofuran-4-yl)-6-(3-phenanthren-4-ylphenyl)-1,3,5-triazine?

The IUPAC name of 2,4-di(dibenzofuran-4-yl)-6-(3-phenanthren-4-ylphenyl)-1,3,5-triazine (CID 169278664) is 2,4-di(dibenzofuran-4-yl)-6-(3-phenanthren-4-ylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2,4-di(dibenzofuran-4-yl)-6-(3-phenanthren-4-ylphenyl)-1,3,5-triazine is c1cc(-c2nc(-c3cccc4c3oc3ccccc34)nc(-c3cccc4c3oc3ccccc34)n2)cc(-c2cccc3ccc4ccccc4c23)c1.

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

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

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

2,4-di(dibenzofuran-4-yl)-6-(3-phenanthren-4-ylphenyl)-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 2,4-di(dibenzofuran-4-yl)-6-(3-phenanthren-4-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 169278664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).