3-[4-[8-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile

C39H28N4 — CID 142425096

About 3-[4-[8-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile

3-[4-[8-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile (PubChem CID 142425096) has the molecular formula C39H28N4 and a molecular weight of 552.68 g/mol. Its IUPAC name is 3-[4-[8-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[8-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile
• PubChem CID: 142425096
• Molecular Formula: C39H28N4
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.23
• IUPAC Name: 3-[4-[8-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile
• SMILES: CN1C(c2ccccc2)=NC(c2ccccc2)=NC1c1cccc2cccc(-c3ccc(-c4cccc(C#N)c4)cc3)c12
• InChI: InChI=1S/C39H28N4/c1-43-38(32-14-6-3-7-15-32)41-37(31-12-4-2-5-13-31)42-39(43)35-20-10-17-30-16-9-19-34(36(30)35)29-23-21-28(22-24-29)33-18-8-11-27(25-33)26-40/h2-25,39H,1H3
• InChIKey: PAYQSMIJJYSOGX-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 51.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[8-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile?

The IUPAC name of 3-[4-[8-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile (CID 142425096) is 3-[4-[8-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile.

What is the SMILES notation for 3-[4-[8-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile?

The canonical SMILES for 3-[4-[8-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile is CN1C(c2ccccc2)=NC(c2ccccc2)=NC1c1cccc2cccc(-c3ccc(-c4cccc(C#N)c4)cc3)c12.

What is the InChIKey of 3-[4-[8-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile?

The InChIKey is PAYQSMIJJYSOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N4/c1-43-38(32-14-6-3-7-15-32)41-37(31-12-4-2-5-13-31)42-39(43)35-20-10-17-30-16-9-19-34(36(30)35)29-23-21-28(22-24-29)33-18-8-11-27(25-33)26-40/h2-25,39H,1H3.

What are the key properties of 3-[4-[8-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile?

3-[4-[8-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile has a molecular weight of 552.68 g/mol, XLogP of 8.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[8-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile is sourced from PubChem (CID 142425096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).