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

C46H27N7 — CID 138578896

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

5-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-pyridin-3-ylphenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 138578896) has the molecular formula C46H27N7 and a molecular weight of 677.77 g/mol. Its IUPAC name is 5-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-pyridin-3-ylphenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-pyridin-3-ylphenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 138578896
• Molecular Formula: C46H27N7
• Molecular Weight: 677.77 g/mol
• Exact Mass: 677.23
• IUPAC Name: 5-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-pyridin-3-ylphenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(-c3cccnc3)c2)c1
• InChI: InChI=1S/C46H27N7/c47-27-30-22-31(28-48)24-36(23-30)34-17-20-43-41(25-34)38-15-7-8-16-42(38)53(43)37-18-19-39(40(26-37)35-14-9-21-49-29-35)46-51-44(32-10-3-1-4-11-32)50-45(52-46)33-12-5-2-6-13-33/h1-26,29H
• InChIKey: JOMQPMNQYOWLQN-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 104.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.77
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-pyridin-3-ylphenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 138578896) is 5-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-pyridin-3-ylphenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 5-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-pyridin-3-ylphenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(-c3cccnc3)c2)c1.

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

The InChIKey is JOMQPMNQYOWLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N7/c47-27-30-22-31(28-48)24-36(23-30)34-17-20-43-41(25-34)38-15-7-8-16-42(38)53(43)37-18-19-39(40(26-37)35-14-9-21-49-29-35)46-51-44(32-10-3-1-4-11-32)50-45(52-46)33-12-5-2-6-13-33/h1-26,29H.

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

5-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-pyridin-3-ylphenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 677.77 g/mol, XLogP of 10.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-pyridin-3-ylphenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 138578896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).