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

C62H32F12N6 — CID 134321386

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

4,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 134321386) has the molecular formula C62H32F12N6 and a molecular weight of 1088.96 g/mol. Its IUPAC name is 4,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 4,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
• PubChem CID: 134321386
• Molecular Formula: C62H32F12N6
• Molecular Weight: 1088.96 g/mol
• Exact Mass: 1088.25
• IUPAC Name: 4,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
• SMILES: N#Cc1cc(-n2c3ccccc3c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)c(-n2c3ccccc3c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C62H32F12N6/c63-59(64,65)39-21-25-41(48(30-39)61(69,70)71)36-19-23-45-43-15-7-9-17-50(43)79(52(45)27-36)54-29-38(33-75)47(58-77-56(34-11-3-1-4-12-34)76-57(78-58)35-13-5-2-6-14-35)32-55(54)80-51-18-10-8-16-44(51)46-24-20-37(28-53(46)80)42-26-22-40(60(66,67)68)31-49(42)62(72,73)74/h1-32H
• InChIKey: YTVOPRFVXKEEAP-UHFFFAOYSA-N
• XLogP: 18.35
• TPSA: 72.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1088.96
LogP ≤ 5	18.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (CID 134321386) is 4,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.

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

The canonical SMILES for 4,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is N#Cc1cc(-n2c3ccccc3c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)c(-n2c3ccccc3c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

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

The InChIKey is YTVOPRFVXKEEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H32F12N6/c63-59(64,65)39-21-25-41(48(30-39)61(69,70)71)36-19-23-45-43-15-7-9-17-50(43)79(52(45)27-36)54-29-38(33-75)47(58-77-56(34-11-3-1-4-12-34)76-57(78-58)35-13-5-2-6-14-35)32-55(54)80-51-18-10-8-16-44(51)46-24-20-37(28-53(46)80)42-26-22-40(60(66,67)68)31-49(42)62(72,73)74/h1-32H.

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

4,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 1088.96 g/mol, XLogP of 18.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 134321386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).