2-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)-1,3,5-triazine

C41H25N3O — CID 170926683

About 2-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)-1,3,5-triazine

2-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)-1,3,5-triazine (PubChem CID 170926683) has the molecular formula C41H25N3O and a molecular weight of 589.76 g/mol. Its IUPAC name is 2-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)-1,3,5-triazine
• PubChem CID: 170926683
• Molecular Formula: C41H25N3O
• Molecular Weight: 589.76 g/mol
• Exact Mass: 589.29
• IUPAC Name: 2-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)-1,3,5-triazine
• SMILES: [2H]c1cc2c(oc3c([2H])cc([2H])c(-c4nc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])nc(-c5c([2H])c([2H])c(-c6ccc7ccc8ccccc8c7c6)c([2H])c5[2H])n4)c32)c([2H])c1[2H]
• InChI: InChI=1S/C41H25N3O/c1-2-10-29(11-3-1)39-42-40(44-41(43-39)34-14-8-16-37-38(34)33-13-6-7-15-36(33)45-37)30-22-17-26(18-23-30)31-24-21-28-20-19-27-9-4-5-12-32(27)35(28)25-31/h1-25H/i1D,2D,3D,6D,7D,10D,11D,14D,15D,16D,17D,18D,22D,23D
• InChIKey: DYTILXMEOOYAIB-WWFSDFQJSA-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	589.76
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-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)-1,3,5-triazine (CID 170926683) is 2-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)-1,3,5-triazine is [2H]c1cc2c(oc3c([2H])cc([2H])c(-c4nc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])nc(-c5c([2H])c([2H])c(-c6ccc7ccc8ccccc8c7c6)c([2H])c5[2H])n4)c32)c([2H])c1[2H].

What is the InChIKey of 2-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)-1,3,5-triazine?

The InChIKey is DYTILXMEOOYAIB-WWFSDFQJSA-N. The full InChI is InChI=1S/C41H25N3O/c1-2-10-29(11-3-1)39-42-40(44-41(43-39)34-14-8-16-37-38(34)33-13-6-7-15-36(33)45-37)30-22-17-26(18-23-30)31-24-21-28-20-19-27-9-4-5-12-32(27)35(28)25-31/h1-25H/i1D,2D,3D,6D,7D,10D,11D,14D,15D,16D,17D,18D,22D,23D.

What are the key properties of 2-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)-1,3,5-triazine?

2-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)-1,3,5-triazine has a molecular weight of 589.76 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-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 170926683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).