4-[3-(5-cyclohexyl-2,6-diphenylpyrimidin-4-yl)phenyl]-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile

C56H42N6 — CID 169296986

About 4-[3-(5-cyclohexyl-2,6-diphenylpyrimidin-4-yl)phenyl]-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile

4-[3-(5-cyclohexyl-2,6-diphenylpyrimidin-4-yl)phenyl]-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile (PubChem CID 169296986) has the molecular formula C56H42N6 and a molecular weight of 798.99 g/mol. Its IUPAC name is 4-[3-(5-cyclohexyl-2,6-diphenylpyrimidin-4-yl)phenyl]-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(5-cyclohexyl-2,6-diphenylpyrimidin-4-yl)phenyl]-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
• PubChem CID: 169296986
• Molecular Formula: C56H42N6
• Molecular Weight: 798.99 g/mol
• Exact Mass: 798.35
• IUPAC Name: 4-[3-(5-cyclohexyl-2,6-diphenylpyrimidin-4-yl)phenyl]-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)c3C3CCCCC3)c2)cc1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C56H42N6/c57-37-48-33-32-44(36-49(48)45-29-17-31-47(35-45)56-61-54(41-24-12-4-13-25-41)60-55(62-56)42-26-14-5-15-27-42)43-28-16-30-46(34-43)52-50(38-18-6-1-7-19-38)51(39-20-8-2-9-21-39)58-53(59-52)40-22-10-3-11-23-40/h2-5,8-17,20-36,38H,1,6-7,18-19H2
• InChIKey: FLQRTUXFKQHQRR-UHFFFAOYSA-N
• XLogP: 13.92
• TPSA: 88.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.99
LogP ≤ 5	13.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-cyclohexyl-2,6-diphenylpyrimidin-4-yl)phenyl]-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile?

The IUPAC name of 4-[3-(5-cyclohexyl-2,6-diphenylpyrimidin-4-yl)phenyl]-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile (CID 169296986) is 4-[3-(5-cyclohexyl-2,6-diphenylpyrimidin-4-yl)phenyl]-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile.

What is the SMILES notation for 4-[3-(5-cyclohexyl-2,6-diphenylpyrimidin-4-yl)phenyl]-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile?

The canonical SMILES for 4-[3-(5-cyclohexyl-2,6-diphenylpyrimidin-4-yl)phenyl]-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile is N#Cc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)c3C3CCCCC3)c2)cc1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

What is the InChIKey of 4-[3-(5-cyclohexyl-2,6-diphenylpyrimidin-4-yl)phenyl]-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile?

The InChIKey is FLQRTUXFKQHQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42N6/c57-37-48-33-32-44(36-49(48)45-29-17-31-47(35-45)56-61-54(41-24-12-4-13-25-41)60-55(62-56)42-26-14-5-15-27-42)43-28-16-30-46(34-43)52-50(38-18-6-1-7-19-38)51(39-20-8-2-9-21-39)58-53(59-52)40-22-10-3-11-23-40/h2-5,8-17,20-36,38H,1,6-7,18-19H2.

What are the key properties of 4-[3-(5-cyclohexyl-2,6-diphenylpyrimidin-4-yl)phenyl]-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile?

4-[3-(5-cyclohexyl-2,6-diphenylpyrimidin-4-yl)phenyl]-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile has a molecular weight of 798.99 g/mol, XLogP of 13.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(5-cyclohexyl-2,6-diphenylpyrimidin-4-yl)phenyl]-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 169296986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).