2,4-di(dibenzofuran-4-yl)-6-(4-phenanthren-9-yl-2-phenylphenyl)-1,3,5-triazine

C53H31N3O2 — CID 163801076

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

2,4-di(dibenzofuran-4-yl)-6-(4-phenanthren-9-yl-2-phenylphenyl)-1,3,5-triazine (PubChem CID 163801076) has the molecular formula C53H31N3O2 and a molecular weight of 741.85 g/mol. Its IUPAC name is 2,4-di(dibenzofuran-4-yl)-6-(4-phenanthren-9-yl-2-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-di(dibenzofuran-4-yl)-6-(4-phenanthren-9-yl-2-phenylphenyl)-1,3,5-triazine
• PubChem CID: 163801076
• Molecular Formula: C53H31N3O2
• Molecular Weight: 741.85 g/mol
• Exact Mass: 741.24
• IUPAC Name: 2,4-di(dibenzofuran-4-yl)-6-(4-phenanthren-9-yl-2-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2cc(-c3cc4ccccc4c4ccccc34)ccc2-c2nc(-c3cccc4c3oc3ccccc34)nc(-c3cccc4c3oc3ccccc34)n2)cc1
• InChI: InChI=1S/C53H31N3O2/c1-2-14-32(15-3-1)45-31-34(46-30-33-16-4-5-17-35(33)36-18-6-7-19-37(36)46)28-29-42(45)51-54-52(43-24-12-22-40-38-20-8-10-26-47(38)57-49(40)43)56-53(55-51)44-25-13-23-41-39-21-9-11-27-48(39)58-50(41)44/h1-31H
• InChIKey: NEZXBOBBXHWUOY-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.85
LogP ≤ 5	14.31
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-(4-phenanthren-9-yl-2-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2,4-di(dibenzofuran-4-yl)-6-(4-phenanthren-9-yl-2-phenylphenyl)-1,3,5-triazine (CID 163801076) is 2,4-di(dibenzofuran-4-yl)-6-(4-phenanthren-9-yl-2-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2,4-di(dibenzofuran-4-yl)-6-(4-phenanthren-9-yl-2-phenylphenyl)-1,3,5-triazine is c1ccc(-c2cc(-c3cc4ccccc4c4ccccc34)ccc2-c2nc(-c3cccc4c3oc3ccccc34)nc(-c3cccc4c3oc3ccccc34)n2)cc1.

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

The InChIKey is NEZXBOBBXHWUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3O2/c1-2-14-32(15-3-1)45-31-34(46-30-33-16-4-5-17-35(33)36-18-6-7-19-37(36)46)28-29-42(45)51-54-52(43-24-12-22-40-38-20-8-10-26-47(38)57-49(40)43)56-53(55-51)44-25-13-23-41-39-21-9-11-27-48(39)58-50(41)44/h1-31H.

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

2,4-di(dibenzofuran-4-yl)-6-(4-phenanthren-9-yl-2-phenylphenyl)-1,3,5-triazine has a molecular weight of 741.85 g/mol, XLogP of 14.31, 5 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-(4-phenanthren-9-yl-2-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 163801076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).