2,4,6,7,8,9-hexadeuterio-N-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-amine

C51H32N4O2 — CID 171596962

About 2,4,6,7,8,9-hexadeuterio-N-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-amine

2,4,6,7,8,9-hexadeuterio-N-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-amine (PubChem CID 171596962) has the molecular formula C51H32N4O2 and a molecular weight of 747.93 g/mol. Its IUPAC name is 2,4,6,7,8,9-hexadeuterio-N-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-amine.

Molecular Properties

• Compound Name: 2,4,6,7,8,9-hexadeuterio-N-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-amine
• PubChem CID: 171596962
• Molecular Formula: C51H32N4O2
• Molecular Weight: 747.93 g/mol
• Exact Mass: 747.35
• IUPAC Name: 2,4,6,7,8,9-hexadeuterio-N-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-amine
• SMILES: [2H]c1cc2c(oc3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c1N(c1ccc2c(c1)oc1cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c12)c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C51H32N4O2/c1-4-13-33(14-5-1)34-23-25-37(26-24-34)55(38-27-29-41-40-19-10-11-21-44(40)56-46(41)31-38)39-28-30-42-47(32-39)57-45-22-12-20-43(48(42)45)51-53-49(35-15-6-2-7-16-35)52-50(54-51)36-17-8-3-9-18-36/h1-32H/i1D,4D,5D,10D,11D,13D,14D,19D,21D,23D,24D,25D,26D,27D,31D
• InChIKey: YKPBETAWHOETJE-UMXJHWHASA-N
• XLogP: 13.81
• TPSA: 68.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.93
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2,4,6,7,8,9-hexadeuterio-N-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-amine (CID 171596962) is 2,4,6,7,8,9-hexadeuterio-N-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-amine.

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

The canonical SMILES for 2,4,6,7,8,9-hexadeuterio-N-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-amine is [2H]c1cc2c(oc3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c1N(c1ccc2c(c1)oc1cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c12)c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].

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

The InChIKey is YKPBETAWHOETJE-UMXJHWHASA-N. The full InChI is InChI=1S/C51H32N4O2/c1-4-13-33(14-5-1)34-23-25-37(26-24-34)55(38-27-29-41-40-19-10-11-21-44(40)56-46(41)31-38)39-28-30-42-47(32-39)57-45-22-12-20-43(48(42)45)51-53-49(35-15-6-2-7-16-35)52-50(54-51)36-17-8-3-9-18-36/h1-32H/i1D,4D,5D,10D,11D,13D,14D,19D,21D,23D,24D,25D,26D,27D,31D.

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

2,4,6,7,8,9-hexadeuterio-N-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-amine has a molecular weight of 747.93 g/mol, XLogP of 13.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,6,7,8,9-hexadeuterio-N-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-amine is sourced from PubChem (CID 171596962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).