2-[2,3,4,6,8-pentadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazine

C47H29N3O — CID 170926759

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

2-[2,3,4,6,8-pentadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-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 170926759) has the molecular formula C47H29N3O and a molecular weight of 670.88 g/mol. Its IUPAC name is 2-[2,3,4,6,8-pentadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-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-[2,3,4,6,8-pentadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-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: 170926759
• Molecular Formula: C47H29N3O
• Molecular Weight: 670.88 g/mol
• Exact Mass: 670.35
• IUPAC Name: 2-[2,3,4,6,8-pentadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-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]c1cc2c(oc3c([2H])c([2H])c([2H])c(-c4nc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])nc(-c5c([2H])c([2H])c(-c6cc7ccccc7c7ccccc67)c([2H])c5[2H])n4)c32)c([2H])c1-c1c([2H])c([2H])c([2H])c([2H])c1[2H]
• InChI: InChI=1S/C47H29N3O/c1-3-12-30(13-4-1)34-26-27-39-43(29-34)51-42-21-11-20-40(44(39)42)47-49-45(32-14-5-2-6-15-32)48-46(50-47)33-24-22-31(23-25-33)41-28-35-16-7-8-17-36(35)37-18-9-10-19-38(37)41/h1-29H/i1D,2D,3D,4D,5D,6D,11D,12D,13D,14D,15D,20D,21D,22D,23D,24D,25D,26D,29D
• InChIKey: YRVMZZKYTXCVHI-WHEPJDNCSA-N
• XLogP: 12.41
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.88
LogP ≤ 5	12.41
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-[2,3,4,6,8-pentadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-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-[2,3,4,6,8-pentadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)-1,3,5-triazine (CID 170926759) is 2-[2,3,4,6,8-pentadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-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-[2,3,4,6,8-pentadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-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-[2,3,4,6,8-pentadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-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]c1cc2c(oc3c([2H])c([2H])c([2H])c(-c4nc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])nc(-c5c([2H])c([2H])c(-c6cc7ccccc7c7ccccc67)c([2H])c5[2H])n4)c32)c([2H])c1-c1c([2H])c([2H])c([2H])c([2H])c1[2H].

What is the InChIKey of 2-[2,3,4,6,8-pentadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-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 YRVMZZKYTXCVHI-WHEPJDNCSA-N. The full InChI is InChI=1S/C47H29N3O/c1-3-12-30(13-4-1)34-26-27-39-43(29-34)51-42-21-11-20-40(44(39)42)47-49-45(32-14-5-2-6-15-32)48-46(50-47)33-24-22-31(23-25-33)41-28-35-16-7-8-17-36(35)37-18-9-10-19-38(37)41/h1-29H/i1D,2D,3D,4D,5D,6D,11D,12D,13D,14D,15D,20D,21D,22D,23D,24D,25D,26D,29D.

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

2-[2,3,4,6,8-pentadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-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 670.88 g/mol, XLogP of 12.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3,4,6,8-pentadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-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 170926759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).