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

C44H28N4 — CID 134317916

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

4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzonitrile (PubChem CID 134317916) has the molecular formula C44H28N4 and a molecular weight of 612.74 g/mol. Its IUPAC name is 4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzonitrile
• PubChem CID: 134317916
• Molecular Formula: C44H28N4
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.23
• IUPAC Name: 4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc(-c3ccc4cc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)ccc4c3)cc2)cc1
• InChI: InChI=1S/C44H28N4/c45-29-30-11-13-31(14-12-30)32-15-17-33(18-16-32)38-23-25-41-28-39(24-26-40(41)27-38)34-19-21-37(22-20-34)44-47-42(35-7-3-1-4-8-35)46-43(48-44)36-9-5-2-6-10-36/h1-28H
• InChIKey: KPBQWNKCICDXOO-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.74
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzonitrile (CID 134317916) is 4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzonitrile.

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

The canonical SMILES for 4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3ccc4cc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)ccc4c3)cc2)cc1.

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

The InChIKey is KPBQWNKCICDXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4/c45-29-30-11-13-31(14-12-30)32-15-17-33(18-16-32)38-23-25-41-28-39(24-26-40(41)27-38)34-19-21-37(22-20-34)44-47-42(35-7-3-1-4-8-35)46-43(48-44)36-9-5-2-6-10-36/h1-28H.

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

4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzonitrile has a molecular weight of 612.74 g/mol, XLogP of 10.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 134317916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).