5-[9-[4-(4-cyanophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile

C48H27N7 — CID 142577639

About 5-[9-[4-(4-cyanophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile

5-[9-[4-(4-cyanophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 142577639) has the molecular formula C48H27N7 and a molecular weight of 701.79 g/mol. Its IUPAC name is 5-[9-[4-(4-cyanophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[9-[4-(4-cyanophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 142577639
• Molecular Formula: C48H27N7
• Molecular Weight: 701.79 g/mol
• Exact Mass: 701.23
• IUPAC Name: 5-[9-[4-(4-cyanophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1ccc(-c2ccc(-n3c4ccccc4c4ccc(-c5cc(C#N)cc(C#N)c5)cc43)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1
• InChI: InChI=1S/C48H27N7/c49-28-31-15-17-34(18-16-31)37-20-22-44(42(26-37)48-53-46(35-9-3-1-4-10-35)52-47(54-48)36-11-5-2-6-12-36)55-43-14-8-7-13-40(43)41-21-19-38(27-45(41)55)39-24-32(29-50)23-33(25-39)30-51/h1-27H
• InChIKey: OHOXKULEPKNORR-UHFFFAOYSA-N
• XLogP: 10.92
• TPSA: 114.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.79
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[9-[4-(4-cyanophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[9-[4-(4-cyanophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile (CID 142577639) is 5-[9-[4-(4-cyanophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[9-[4-(4-cyanophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[9-[4-(4-cyanophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile is N#Cc1ccc(-c2ccc(-n3c4ccccc4c4ccc(-c5cc(C#N)cc(C#N)c5)cc43)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1.

What is the InChIKey of 5-[9-[4-(4-cyanophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?

The InChIKey is OHOXKULEPKNORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N7/c49-28-31-15-17-34(18-16-31)37-20-22-44(42(26-37)48-53-46(35-9-3-1-4-10-35)52-47(54-48)36-11-5-2-6-12-36)55-43-14-8-7-13-40(43)41-21-19-38(27-45(41)55)39-24-32(29-50)23-33(25-39)30-51/h1-27H.

What are the key properties of 5-[9-[4-(4-cyanophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?

5-[9-[4-(4-cyanophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 701.79 g/mol, XLogP of 10.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-[4-(4-cyanophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 142577639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).