5-[1-(4-bromo-3-cyanophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile

C39H32BrN5 — CID 167162683

About 5-[1-(4-bromo-3-cyanophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile

5-[1-(4-bromo-3-cyanophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 167162683) has the molecular formula C39H32BrN5 and a molecular weight of 650.62 g/mol. Its IUPAC name is 5-[1-(4-bromo-3-cyanophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 5-[1-(4-bromo-3-cyanophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
• PubChem CID: 167162683
• Molecular Formula: C39H32BrN5
• Molecular Weight: 650.62 g/mol
• Exact Mass: 649.18
• IUPAC Name: 5-[1-(4-bromo-3-cyanophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
• SMILES: CC1(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(C#N)c2)CC2CCCC(c3ccc(Br)c(C#N)c3)(C2)C1
• InChI: InChI=1S/C39H32BrN5/c1-38(21-26-9-8-18-39(22-26,25-38)32-15-17-34(40)30(20-32)24-42)31-14-16-33(29(19-31)23-41)37-44-35(27-10-4-2-5-11-27)43-36(45-37)28-12-6-3-7-13-28/h2-7,10-17,19-20,26H,8-9,18,21-22,25H2,1H3
• InChIKey: VGJXZNXKEKGGQK-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 86.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.62
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-bromo-3-cyanophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?

The IUPAC name of 5-[1-(4-bromo-3-cyanophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (CID 167162683) is 5-[1-(4-bromo-3-cyanophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.

What is the SMILES notation for 5-[1-(4-bromo-3-cyanophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?

The canonical SMILES for 5-[1-(4-bromo-3-cyanophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is CC1(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(C#N)c2)CC2CCCC(c3ccc(Br)c(C#N)c3)(C2)C1.

What is the InChIKey of 5-[1-(4-bromo-3-cyanophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?

The InChIKey is VGJXZNXKEKGGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32BrN5/c1-38(21-26-9-8-18-39(22-26,25-38)32-15-17-34(40)30(20-32)24-42)31-14-16-33(29(19-31)23-41)37-44-35(27-10-4-2-5-11-27)43-36(45-37)28-12-6-3-7-13-28/h2-7,10-17,19-20,26H,8-9,18,21-22,25H2,1H3.

What are the key properties of 5-[1-(4-bromo-3-cyanophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?

5-[1-(4-bromo-3-cyanophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 650.62 g/mol, XLogP of 9.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-bromo-3-cyanophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 167162683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).