2-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-1,3,5-triazine

C46H31N3O — CID 167596744

About 2-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-1,3,5-triazine

2-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-1,3,5-triazine (PubChem CID 167596744) has the molecular formula C46H31N3O and a molecular weight of 669.94 g/mol. Its IUPAC name is 2-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-1,3,5-triazine
• PubChem CID: 167596744
• Molecular Formula: C46H31N3O
• Molecular Weight: 669.94 g/mol
• Exact Mass: 669.42
• IUPAC Name: 2-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c(-c4c([2H])c([2H])c(C)c([2H])c4[2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c([2H])c4c3oc3c(-c5c([2H])c([2H])c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c([2H])c5[2H])c([2H])c([2H])c([2H])c34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C46H31N3O/c1-30-18-20-32(21-19-30)34-24-28-37(29-25-34)45-47-44(36-12-6-3-7-13-36)48-46(49-45)41-17-9-16-40-39-15-8-14-38(42(39)50-43(40)41)35-26-22-33(23-27-35)31-10-4-2-5-11-31/h2-29H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D
• InChIKey: RPJMMGFLUQWNFE-SUYITZHQSA-N
• XLogP: 12.08
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.94
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-1,3,5-triazine (CID 167596744) is 2-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c(-c4c([2H])c([2H])c(C)c([2H])c4[2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c([2H])c4c3oc3c(-c5c([2H])c([2H])c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c([2H])c5[2H])c([2H])c([2H])c([2H])c34)n2)c([2H])c1[2H].

What is the InChIKey of 2-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-1,3,5-triazine?

The InChIKey is RPJMMGFLUQWNFE-SUYITZHQSA-N. The full InChI is InChI=1S/C46H31N3O/c1-30-18-20-32(21-19-30)34-24-28-37(29-25-34)45-47-44(36-12-6-3-7-13-36)48-46(49-45)41-17-9-16-40-39-15-8-14-38(42(39)50-43(40)41)35-26-22-33(23-27-35)31-10-4-2-5-11-31/h2-29H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D.

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

2-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-1,3,5-triazine has a molecular weight of 669.94 g/mol, XLogP of 12.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 167596744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).