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

C39H23N5 — CID 165099707

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

5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzene-1,3-dicarbonitrile (PubChem CID 165099707) has the molecular formula C39H23N5 and a molecular weight of 561.65 g/mol. Its IUPAC name is 5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 165099707
• Molecular Formula: C39H23N5
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.20
• IUPAC Name: 5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c3ccccc23)c1
• InChI: InChI=1S/C39H23N5/c40-24-26-20-27(25-41)22-32(21-26)34-19-18-33(35-16-7-8-17-36(34)35)30-14-9-15-31(23-30)39-43-37(28-10-3-1-4-11-28)42-38(44-39)29-12-5-2-6-13-29/h1-23H
• InChIKey: IACOGDGBDZCHOR-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 86.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzene-1,3-dicarbonitrile (CID 165099707) is 5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c3ccccc23)c1.

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

The InChIKey is IACOGDGBDZCHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N5/c40-24-26-20-27(25-41)22-32(21-26)34-19-18-33(35-16-7-8-17-36(34)35)30-14-9-15-31(23-30)39-43-37(28-10-3-1-4-11-28)42-38(44-39)29-12-5-2-6-13-29/h1-23H.

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

5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzene-1,3-dicarbonitrile has a molecular weight of 561.65 g/mol, XLogP of 9.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 165099707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).