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

C54H42N4 — CID 164818606

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

4-[4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]naphthalen-1-yl]benzonitrile (PubChem CID 164818606) has the molecular formula C54H42N4 and a molecular weight of 746.96 g/mol. Its IUPAC name is 4-[4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]naphthalen-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]naphthalen-1-yl]benzonitrile
• PubChem CID: 164818606
• Molecular Formula: C54H42N4
• Molecular Weight: 746.96 g/mol
• Exact Mass: 746.34
• IUPAC Name: 4-[4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]naphthalen-1-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc(-c3ccc(C45CC6CC(CC(c7ccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)cc7)(C6)C4)C5)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C54H42N4/c55-34-36-15-17-39(18-16-36)46-27-28-47(49-14-8-7-13-48(46)49)40-19-23-44(24-20-40)53-30-37-29-38(31-53)33-54(32-37,35-53)45-25-21-43(22-26-45)52-57-50(41-9-3-1-4-10-41)56-51(58-52)42-11-5-2-6-12-42/h1-28,37-38H,29-33,35H2
• InChIKey: GUUDFBJWEJPIFG-UHFFFAOYSA-N
• XLogP: 13.02
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.96
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]naphthalen-1-yl]benzonitrile (CID 164818606) is 4-[4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]naphthalen-1-yl]benzonitrile.

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

The canonical SMILES for 4-[4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]naphthalen-1-yl]benzonitrile is N#Cc1ccc(-c2ccc(-c3ccc(C45CC6CC(CC(c7ccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)cc7)(C6)C4)C5)cc3)c3ccccc23)cc1.

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

The InChIKey is GUUDFBJWEJPIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N4/c55-34-36-15-17-39(18-16-36)46-27-28-47(49-14-8-7-13-48(46)49)40-19-23-44(24-20-40)53-30-37-29-38(31-53)33-54(32-37,35-53)45-25-21-43(22-26-45)52-57-50(41-9-3-1-4-10-41)56-51(58-52)42-11-5-2-6-12-42/h1-28,37-38H,29-33,35H2.

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

4-[4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]naphthalen-1-yl]benzonitrile has a molecular weight of 746.96 g/mol, XLogP of 13.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]naphthalen-1-yl]benzonitrile is sourced from PubChem (CID 164818606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).