2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazine

C41H25N3O — CID 170926592

About 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazine

2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazine (PubChem CID 170926592) has the molecular formula C41H25N3O and a molecular weight of 591.77 g/mol. Its IUPAC name is 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazine
• PubChem CID: 170926592
• Molecular Formula: C41H25N3O
• Molecular Weight: 591.77 g/mol
• Exact Mass: 591.30
• IUPAC Name: 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c(-c4cc5ccccc5c5ccccc45)c([2H])c3[2H])nc(-c3c([2H])c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C41H25N3O/c1-2-11-27(12-3-1)39-42-40(44-41(43-39)34-18-10-20-37-38(34)33-17-8-9-19-36(33)45-37)28-23-21-26(22-24-28)35-25-29-13-4-5-14-30(29)31-15-6-7-16-32(31)35/h1-25H/i1D,2D,3D,8D,9D,10D,11D,12D,17D,18D,19D,20D,21D,22D,23D,24D
• InChIKey: KJFXXVMWZHXEGC-ACDOQAEISA-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	591.77
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-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazine (CID 170926592) is 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c(-c4cc5ccccc5c5ccccc45)c([2H])c3[2H])nc(-c3c([2H])c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)n2)c([2H])c1[2H].

What is the InChIKey of 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazine?

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

What are the key properties of 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazine?

2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazine has a molecular weight of 591.77 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-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 170926592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).