4,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile

C79H37F24N5 — CID 139419834

About 4,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile

4,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile (PubChem CID 139419834) has the molecular formula C79H37F24N5 and a molecular weight of 1512.15 g/mol. Its IUPAC name is 4,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile.

Molecular Properties

• Compound Name: 4,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile
• PubChem CID: 139419834
• Molecular Formula: C79H37F24N5
• Molecular Weight: 1512.15 g/mol
• Exact Mass: 1511.27
• IUPAC Name: 4,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile
• SMILES: N#Cc1cc(-n2c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)c(-n2c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)cc1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C79H37F24N5/c80-72(81,82)46-15-19-50(59(32-46)76(92,93)94)41-11-23-65-55(27-41)56-28-42(51-20-16-47(73(83,84)85)33-60(51)77(95,96)97)12-24-66(56)107(65)69-31-45(38-104)54(64-37-63(39-7-3-1-4-8-39)105-71(106-64)40-9-5-2-6-10-40)36-70(69)108-67-25-13-43(52-21-17-48(74(86,87)88)34-61(52)78(98,99)100)29-57(67)58-30-44(14-26-68(58)108)53-22-18-49(75(89,90)91)35-62(53)79(101,102)103/h1-37H
• InChIKey: PQGZCPXDODEXSN-UHFFFAOYSA-N
• XLogP: 26.36
• TPSA: 59.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1512.15
LogP ≤ 5	26.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile?

The IUPAC name of 4,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile (CID 139419834) is 4,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile.

What is the SMILES notation for 4,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile?

The canonical SMILES for 4,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile is N#Cc1cc(-n2c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)c(-n2c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)cc1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 4,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile?

The InChIKey is PQGZCPXDODEXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H37F24N5/c80-72(81,82)46-15-19-50(59(32-46)76(92,93)94)41-11-23-65-55(27-41)56-28-42(51-20-16-47(73(83,84)85)33-60(51)77(95,96)97)12-24-66(56)107(65)69-31-45(38-104)54(64-37-63(39-7-3-1-4-8-39)105-71(106-64)40-9-5-2-6-10-40)36-70(69)108-67-25-13-43(52-21-17-48(74(86,87)88)34-61(52)78(98,99)100)29-57(67)58-30-44(14-26-68(58)108)53-22-18-49(75(89,90)91)35-62(53)79(101,102)103/h1-37H.

What are the key properties of 4,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile?

4,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile has a molecular weight of 1512.15 g/mol, XLogP of 26.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 139419834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).