2-phenanthren-3-yl-4-(2-phenylphenyl)-6-(2,6,8-trideuteriodibenzofuran-1-yl)-1,3,5-triazine

C41H25N3O — CID 170926834

About 2-phenanthren-3-yl-4-(2-phenylphenyl)-6-(2,6,8-trideuteriodibenzofuran-1-yl)-1,3,5-triazine

2-phenanthren-3-yl-4-(2-phenylphenyl)-6-(2,6,8-trideuteriodibenzofuran-1-yl)-1,3,5-triazine (PubChem CID 170926834) has the molecular formula C41H25N3O and a molecular weight of 578.69 g/mol. Its IUPAC name is 2-phenanthren-3-yl-4-(2-phenylphenyl)-6-(2,6,8-trideuteriodibenzofuran-1-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-phenanthren-3-yl-4-(2-phenylphenyl)-6-(2,6,8-trideuteriodibenzofuran-1-yl)-1,3,5-triazine
• PubChem CID: 170926834
• Molecular Formula: C41H25N3O
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.22
• IUPAC Name: 2-phenanthren-3-yl-4-(2-phenylphenyl)-6-(2,6,8-trideuteriodibenzofuran-1-yl)-1,3,5-triazine
• SMILES: [2H]c1cc([2H])c2oc3ccc([2H])c(-c4nc(-c5ccc6ccc7ccccc7c6c5)nc(-c5ccccc5-c5ccccc5)n4)c3c2c1
• InChI: InChI=1S/C41H25N3O/c1-2-11-26(12-3-1)30-14-6-7-16-32(30)40-42-39(29-24-23-28-22-21-27-13-4-5-15-31(27)35(28)25-29)43-41(44-40)34-18-10-20-37-38(34)33-17-8-9-19-36(33)45-37/h1-25H/i8D,18D,19D
• InChIKey: GYFQXALUWFHFOR-XEARXXSYSA-N
• XLogP: 10.75
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenanthren-3-yl-4-(2-phenylphenyl)-6-(2,6,8-trideuteriodibenzofuran-1-yl)-1,3,5-triazine?

The IUPAC name of 2-phenanthren-3-yl-4-(2-phenylphenyl)-6-(2,6,8-trideuteriodibenzofuran-1-yl)-1,3,5-triazine (CID 170926834) is 2-phenanthren-3-yl-4-(2-phenylphenyl)-6-(2,6,8-trideuteriodibenzofuran-1-yl)-1,3,5-triazine.

What is the SMILES notation for 2-phenanthren-3-yl-4-(2-phenylphenyl)-6-(2,6,8-trideuteriodibenzofuran-1-yl)-1,3,5-triazine?

The canonical SMILES for 2-phenanthren-3-yl-4-(2-phenylphenyl)-6-(2,6,8-trideuteriodibenzofuran-1-yl)-1,3,5-triazine is [2H]c1cc([2H])c2oc3ccc([2H])c(-c4nc(-c5ccc6ccc7ccccc7c6c5)nc(-c5ccccc5-c5ccccc5)n4)c3c2c1.

What is the InChIKey of 2-phenanthren-3-yl-4-(2-phenylphenyl)-6-(2,6,8-trideuteriodibenzofuran-1-yl)-1,3,5-triazine?

The InChIKey is GYFQXALUWFHFOR-XEARXXSYSA-N. The full InChI is InChI=1S/C41H25N3O/c1-2-11-26(12-3-1)30-14-6-7-16-32(30)40-42-39(29-24-23-28-22-21-27-13-4-5-15-31(27)35(28)25-29)43-41(44-40)34-18-10-20-37-38(34)33-17-8-9-19-36(33)45-37/h1-25H/i8D,18D,19D.

What are the key properties of 2-phenanthren-3-yl-4-(2-phenylphenyl)-6-(2,6,8-trideuteriodibenzofuran-1-yl)-1,3,5-triazine?

2-phenanthren-3-yl-4-(2-phenylphenyl)-6-(2,6,8-trideuteriodibenzofuran-1-yl)-1,3,5-triazine has a molecular weight of 578.69 g/mol, XLogP of 10.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenanthren-3-yl-4-(2-phenylphenyl)-6-(2,6,8-trideuteriodibenzofuran-1-yl)-1,3,5-triazine is sourced from PubChem (CID 170926834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).