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

C57H28F6N8 — CID 166669960

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

4-[9-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 166669960) has the molecular formula C57H28F6N8 and a molecular weight of 938.89 g/mol. Its IUPAC name is 4-[9-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[9-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 166669960
• Molecular Formula: C57H28F6N8
• Molecular Weight: 938.89 g/mol
• Exact Mass: 938.23
• IUPAC Name: 4-[9-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4C#N)ccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)c(C#N)c1
• InChI: InChI=1S/C57H28F6N8/c58-56(59,60)42-23-39(24-43(27-42)57(61,62)63)48-28-44(15-18-47(48)55-69-53(35-7-3-1-4-8-35)68-54(70-55)36-9-5-2-6-10-36)71-51-19-13-37(45-16-11-33(29-64)21-40(45)31-66)25-49(51)50-26-38(14-20-52(50)71)46-17-12-34(30-65)22-41(46)32-67/h1-28H
• InChIKey: SYGSVLQUFPJXDO-UHFFFAOYSA-N
• XLogP: 14.50
• TPSA: 138.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.89
LogP ≤ 5	14.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[9-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 166669960) is 4-[9-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 4-[9-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile is N#Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4C#N)ccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)c(C#N)c1.

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

The InChIKey is SYGSVLQUFPJXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H28F6N8/c58-56(59,60)42-23-39(24-43(27-42)57(61,62)63)48-28-44(15-18-47(48)55-69-53(35-7-3-1-4-8-35)68-54(70-55)36-9-5-2-6-10-36)71-51-19-13-37(45-16-11-33(29-64)21-40(45)31-66)25-49(51)50-26-38(14-20-52(50)71)46-17-12-34(30-65)22-41(46)32-67/h1-28H.

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

4-[9-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 938.89 g/mol, XLogP of 14.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 166669960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).