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

C54H29N9 — CID 138578657

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

5-[6-(3,5-dicyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 138578657) has the molecular formula C54H29N9 and a molecular weight of 803.89 g/mol. Its IUPAC name is 5-[6-(3,5-dicyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[6-(3,5-dicyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 138578657
• Molecular Formula: C54H29N9
• Molecular Weight: 803.89 g/mol
• Exact Mass: 803.25
• IUPAC Name: 5-[6-(3,5-dicyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(-c2ccc3c(c2)c2cc(-c4cc(C#N)cc(C#N)c4)ccc2n3-c2cc(-c3ccncc3)ccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C54H29N9/c55-30-34-21-35(31-56)24-44(23-34)41-12-15-49-47(27-41)48-28-42(45-25-36(32-57)22-37(26-45)33-58)13-16-50(48)63(49)51-29-43(38-17-19-59-20-18-38)11-14-46(51)54-61-52(39-7-3-1-4-8-39)60-53(62-54)40-9-5-2-6-10-40/h1-29H
• InChIKey: DKFRGTPQUOMWDW-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 151.65 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.89
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[6-(3,5-dicyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 138578657) is 5-[6-(3,5-dicyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 5-[6-(3,5-dicyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccc3c(c2)c2cc(-c4cc(C#N)cc(C#N)c4)ccc2n3-c2cc(-c3ccncc3)ccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

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

The InChIKey is DKFRGTPQUOMWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H29N9/c55-30-34-21-35(31-56)24-44(23-34)41-12-15-49-47(27-41)48-28-42(45-25-36(32-57)22-37(26-45)33-58)13-16-50(48)63(49)51-29-43(38-17-19-59-20-18-38)11-14-46(51)54-61-52(39-7-3-1-4-8-39)60-53(62-54)40-9-5-2-6-10-40/h1-29H.

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

5-[6-(3,5-dicyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 803.89 g/mol, XLogP of 11.85, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(3,5-dicyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 138578657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).