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

C58H27N11 — CID 155447395

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

2-[9-[2,6-bis(2,4-dicyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile (PubChem CID 155447395) has the molecular formula C58H27N11 and a molecular weight of 877.93 g/mol. Its IUPAC name is 2-[9-[2,6-bis(2,4-dicyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile.

Molecular Properties

• Compound Name: 2-[9-[2,6-bis(2,4-dicyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile
• PubChem CID: 155447395
• Molecular Formula: C58H27N11
• Molecular Weight: 877.93 g/mol
• Exact Mass: 877.25
• IUPAC Name: 2-[9-[2,6-bis(2,4-dicyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile
• SMILES: N#Cc1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccc(C#N)cc3C#N)c2-n2c3ccccc3c3cc(-c4c(C#N)cc(C#N)cc4C#N)ccc32)c(C#N)c1
• InChI: InChI=1S/C58H27N11/c59-28-35-15-18-46(42(21-35)31-62)50-26-41(58-67-56(38-9-3-1-4-10-38)66-57(68-58)39-11-5-2-6-12-39)27-51(47-19-16-36(29-60)22-43(47)32-63)55(50)69-52-14-8-7-13-48(52)49-25-40(17-20-53(49)69)54-44(33-64)23-37(30-61)24-45(54)34-65/h1-27H
• InChIKey: MEGAZQQMRMYXMG-UHFFFAOYSA-N
• XLogP: 12.07
• TPSA: 210.13 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.93
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[9-[2,6-bis(2,4-dicyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile (CID 155447395) is 2-[9-[2,6-bis(2,4-dicyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile.

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

The canonical SMILES for 2-[9-[2,6-bis(2,4-dicyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile is N#Cc1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccc(C#N)cc3C#N)c2-n2c3ccccc3c3cc(-c4c(C#N)cc(C#N)cc4C#N)ccc32)c(C#N)c1.

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

The InChIKey is MEGAZQQMRMYXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H27N11/c59-28-35-15-18-46(42(21-35)31-62)50-26-41(58-67-56(38-9-3-1-4-10-38)66-57(68-58)39-11-5-2-6-12-39)27-51(47-19-16-36(29-60)22-43(47)32-63)55(50)69-52-14-8-7-13-48(52)49-25-40(17-20-53(49)69)54-44(33-64)23-37(30-61)24-45(54)34-65/h1-27H.

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

2-[9-[2,6-bis(2,4-dicyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile has a molecular weight of 877.93 g/mol, XLogP of 12.07, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[2,6-bis(2,4-dicyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile is sourced from PubChem (CID 155447395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).