4-[1-[3,5-bis[4-(3,4-dicyanophenyl)triazol-1-yl]-4-(1,3,5-triazin-2-yl)phenyl]triazol-4-yl]benzene-1,2-dicarbonitrile

C39H16N18 — CID 175322088

About 4-[1-[3,5-bis[4-(3,4-dicyanophenyl)triazol-1-yl]-4-(1,3,5-triazin-2-yl)phenyl]triazol-4-yl]benzene-1,2-dicarbonitrile

4-[1-[3,5-bis[4-(3,4-dicyanophenyl)triazol-1-yl]-4-(1,3,5-triazin-2-yl)phenyl]triazol-4-yl]benzene-1,2-dicarbonitrile (PubChem CID 175322088) has the molecular formula C39H16N18 and a molecular weight of 736.68 g/mol. Its IUPAC name is 4-[1-[3,5-bis[4-(3,4-dicyanophenyl)triazol-1-yl]-4-(1,3,5-triazin-2-yl)phenyl]triazol-4-yl]benzene-1,2-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[1-[3,5-bis[4-(3,4-dicyanophenyl)triazol-1-yl]-4-(1,3,5-triazin-2-yl)phenyl]triazol-4-yl]benzene-1,2-dicarbonitrile
• PubChem CID: 175322088
• Molecular Formula: C39H16N18
• Molecular Weight: 736.68 g/mol
• Exact Mass: 736.18
• IUPAC Name: 4-[1-[3,5-bis[4-(3,4-dicyanophenyl)triazol-1-yl]-4-(1,3,5-triazin-2-yl)phenyl]triazol-4-yl]benzene-1,2-dicarbonitrile
• SMILES: N#Cc1ccc(-c2cn(-c3cc(-n4cc(-c5ccc(C#N)c(C#N)c5)nn4)c(-c4ncncn4)c(-n4cc(-c5ccc(C#N)c(C#N)c5)nn4)c3)nn2)cc1C#N
• InChI: InChI=1S/C39H16N18/c40-12-26-4-1-23(7-29(26)15-43)33-18-55(52-49-33)32-10-36(56-19-34(50-53-56)24-2-5-27(13-41)30(8-24)16-44)38(39-47-21-46-22-48-39)37(11-32)57-20-35(51-54-57)25-3-6-28(14-42)31(9-25)17-45/h1-11,18-22H
• InChIKey: VBVAVBRNRMWCTC-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 273.54 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.68
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3,5-bis[4-(3,4-dicyanophenyl)triazol-1-yl]-4-(1,3,5-triazin-2-yl)phenyl]triazol-4-yl]benzene-1,2-dicarbonitrile?

The IUPAC name of 4-[1-[3,5-bis[4-(3,4-dicyanophenyl)triazol-1-yl]-4-(1,3,5-triazin-2-yl)phenyl]triazol-4-yl]benzene-1,2-dicarbonitrile (CID 175322088) is 4-[1-[3,5-bis[4-(3,4-dicyanophenyl)triazol-1-yl]-4-(1,3,5-triazin-2-yl)phenyl]triazol-4-yl]benzene-1,2-dicarbonitrile.

What is the SMILES notation for 4-[1-[3,5-bis[4-(3,4-dicyanophenyl)triazol-1-yl]-4-(1,3,5-triazin-2-yl)phenyl]triazol-4-yl]benzene-1,2-dicarbonitrile?

The canonical SMILES for 4-[1-[3,5-bis[4-(3,4-dicyanophenyl)triazol-1-yl]-4-(1,3,5-triazin-2-yl)phenyl]triazol-4-yl]benzene-1,2-dicarbonitrile is N#Cc1ccc(-c2cn(-c3cc(-n4cc(-c5ccc(C#N)c(C#N)c5)nn4)c(-c4ncncn4)c(-n4cc(-c5ccc(C#N)c(C#N)c5)nn4)c3)nn2)cc1C#N.

What is the InChIKey of 4-[1-[3,5-bis[4-(3,4-dicyanophenyl)triazol-1-yl]-4-(1,3,5-triazin-2-yl)phenyl]triazol-4-yl]benzene-1,2-dicarbonitrile?

The InChIKey is VBVAVBRNRMWCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H16N18/c40-12-26-4-1-23(7-29(26)15-43)33-18-55(52-49-33)32-10-36(56-19-34(50-53-56)24-2-5-27(13-41)30(8-24)16-44)38(39-47-21-46-22-48-39)37(11-32)57-20-35(51-54-57)25-3-6-28(14-42)31(9-25)17-45/h1-11,18-22H.

What are the key properties of 4-[1-[3,5-bis[4-(3,4-dicyanophenyl)triazol-1-yl]-4-(1,3,5-triazin-2-yl)phenyl]triazol-4-yl]benzene-1,2-dicarbonitrile?

4-[1-[3,5-bis[4-(3,4-dicyanophenyl)triazol-1-yl]-4-(1,3,5-triazin-2-yl)phenyl]triazol-4-yl]benzene-1,2-dicarbonitrile has a molecular weight of 736.68 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3,5-bis[4-(3,4-dicyanophenyl)triazol-1-yl]-4-(1,3,5-triazin-2-yl)phenyl]triazol-4-yl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 175322088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).