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

C38H26N4 — CID 135245304

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

4-[4-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-2-yl]phenyl]benzonitrile (PubChem CID 135245304) has the molecular formula C38H26N4 and a molecular weight of 538.65 g/mol. Its IUPAC name is 4-[4-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-2-yl]phenyl]benzonitrile
• PubChem CID: 135245304
• Molecular Formula: C38H26N4
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.22
• IUPAC Name: 4-[4-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-2-yl]phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc(-c3cc4ccccc4cc3C3N=C(c4ccccc4)NC(c4ccccc4)=N3)cc2)cc1
• InChI: InChI=1S/C38H26N4/c39-25-26-15-17-27(18-16-26)28-19-21-29(22-20-28)34-23-32-13-7-8-14-33(32)24-35(34)38-41-36(30-9-3-1-4-10-30)40-37(42-38)31-11-5-2-6-12-31/h1-24,38H,(H,40,41,42)
• InChIKey: BHUUXEMTQBKEMV-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 60.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[4-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-2-yl]phenyl]benzonitrile (CID 135245304) is 4-[4-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-2-yl]phenyl]benzonitrile.

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

The canonical SMILES for 4-[4-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-2-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3cc4ccccc4cc3C3N=C(c4ccccc4)NC(c4ccccc4)=N3)cc2)cc1.

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

The InChIKey is BHUUXEMTQBKEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N4/c39-25-26-15-17-27(18-16-26)28-19-21-29(22-20-28)34-23-32-13-7-8-14-33(32)24-35(34)38-41-36(30-9-3-1-4-10-30)40-37(42-38)31-11-5-2-6-12-31/h1-24,38H,(H,40,41,42).

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

4-[4-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-2-yl]phenyl]benzonitrile has a molecular weight of 538.65 g/mol, XLogP of 8.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphthalen-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 135245304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).