5-[9-[4-(4-cyanophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile

C56H29N9 — CID 142577631

About 5-[9-[4-(4-cyanophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile

5-[9-[4-(4-cyanophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 142577631) has the molecular formula C56H29N9 and a molecular weight of 827.91 g/mol. Its IUPAC name is 5-[9-[4-(4-cyanophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(3,5-dicyanophenyl)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]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 142577631
• Molecular Formula: C56H29N9
• Molecular Weight: 827.91 g/mol
• Exact Mass: 827.25
• IUPAC Name: 5-[9-[4-(4-cyanophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1ccc(-c2ccc(-n3c4cc(-c5cc(C#N)cc(C#N)c5)ccc4c4ccc(-c5cc(C#N)cc(C#N)c5)cc43)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1
• InChI: InChI=1S/C56H29N9/c57-30-35-11-13-40(14-12-35)43-17-20-51(50(27-43)56-63-54(41-7-3-1-4-8-41)62-55(64-56)42-9-5-2-6-10-42)65-52-28-44(46-23-36(31-58)21-37(24-46)32-59)15-18-48(52)49-19-16-45(29-53(49)65)47-25-38(33-60)22-39(26-47)34-61/h1-29H
• InChIKey: WWDAIWYYSFXMTA-UHFFFAOYSA-N
• XLogP: 12.33
• TPSA: 162.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.91
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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]-7-(3,5-dicyanophenyl)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]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile (CID 142577631) is 5-[9-[4-(4-cyanophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(3,5-dicyanophenyl)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]-7-(3,5-dicyanophenyl)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]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile is N#Cc1ccc(-c2ccc(-n3c4cc(-c5cc(C#N)cc(C#N)c5)ccc4c4ccc(-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]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile?

The InChIKey is WWDAIWYYSFXMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H29N9/c57-30-35-11-13-40(14-12-35)43-17-20-51(50(27-43)56-63-54(41-7-3-1-4-8-41)62-55(64-56)42-9-5-2-6-10-42)65-52-28-44(46-23-36(31-58)21-37(24-46)32-59)15-18-48(52)49-19-16-45(29-53(49)65)47-25-38(33-60)22-39(26-47)34-61/h1-29H.

What are the key properties of 5-[9-[4-(4-cyanophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile?

5-[9-[4-(4-cyanophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 827.91 g/mol, XLogP of 12.33, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 142577631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).