5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,4-bis[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile

C58H36N6 — CID 164927552

About 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,4-bis[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,4-bis[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile (PubChem CID 164927552) has the molecular formula C58H36N6 and a molecular weight of 827.03 g/mol. Its IUPAC name is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,4-bis[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,4-bis[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile
• PubChem CID: 164927552
• Molecular Formula: C58H36N6
• Molecular Weight: 827.03 g/mol
• Exact Mass: 826.36
• IUPAC Name: 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,4-bis[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c4ccccc4n(-c4cc(-n5c6ccccc6c6ccc(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])cc65)c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4C#N)c3c2)c([2H])c1[2H]
• InChI: InChI=1S/C58H36N6/c59-37-44-33-49(58-61-56(40-21-9-3-10-22-40)60-57(62-58)41-23-11-4-12-24-41)55(64-51-28-16-14-26-46(51)48-32-30-43(35-54(48)64)39-19-7-2-8-20-39)36-52(44)63-50-27-15-13-25-45(50)47-31-29-42(34-53(47)63)38-17-5-1-6-18-38/h1-36H/i1D,2D,5D,6D,7D,8D,17D,18D,19D,20D
• InChIKey: JTSQBRIJODKLNK-TZAYFOPYSA-N
• XLogP: 14.27
• TPSA: 72.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.03
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,4-bis[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile?

The IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,4-bis[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile (CID 164927552) is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,4-bis[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile.

What is the SMILES notation for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,4-bis[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile?

The canonical SMILES for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,4-bis[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile is [2H]c1c([2H])c([2H])c(-c2ccc3c4ccccc4n(-c4cc(-n5c6ccccc6c6ccc(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])cc65)c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4C#N)c3c2)c([2H])c1[2H].

What is the InChIKey of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,4-bis[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile?

The InChIKey is JTSQBRIJODKLNK-TZAYFOPYSA-N. The full InChI is InChI=1S/C58H36N6/c59-37-44-33-49(58-61-56(40-21-9-3-10-22-40)60-57(62-58)41-23-11-4-12-24-41)55(64-51-28-16-14-26-46(51)48-32-30-43(35-54(48)64)39-19-7-2-8-20-39)36-52(44)63-50-27-15-13-25-45(50)47-31-29-42(34-53(47)63)38-17-5-1-6-18-38/h1-36H/i1D,2D,5D,6D,7D,8D,17D,18D,19D,20D.

What are the key properties of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,4-bis[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile?

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,4-bis[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile has a molecular weight of 827.03 g/mol, XLogP of 14.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,4-bis[2-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 164927552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).