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

C69H39F6N9 — CID 146520993

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

3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile (PubChem CID 146520993) has the molecular formula C69H39F6N9 and a molecular weight of 1108.12 g/mol. Its IUPAC name is 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
• PubChem CID: 146520993
• Molecular Formula: C69H39F6N9
• Molecular Weight: 1108.12 g/mol
• Exact Mass: 1107.32
• IUPAC Name: 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
• SMILES: N#Cc1c(-n2c3ccccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)ccc(-c2c(C(F)(F)F)cccc2C(F)(F)F)c1-n1c2ccccc2c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc21
• InChI: InChI=1S/C69H39F6N9/c70-68(71,72)53-28-17-29-54(69(73,74)75)60(53)51-36-37-57(83-55-30-15-13-26-47(55)49-34-32-45(38-58(49)83)66-79-62(41-18-5-1-6-19-41)77-63(80-66)42-20-7-2-8-21-42)52(40-76)61(51)84-56-31-16-14-27-48(56)50-35-33-46(39-59(50)84)67-81-64(43-22-9-3-10-23-43)78-65(82-67)44-24-11-4-12-25-44/h1-39H
• InChIKey: HKKJWDMGKLACFQ-UHFFFAOYSA-N
• XLogP: 17.83
• TPSA: 110.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1108.12
LogP ≤ 5	17.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile (CID 146520993) is 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile.

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

The canonical SMILES for 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile is N#Cc1c(-n2c3ccccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)ccc(-c2c(C(F)(F)F)cccc2C(F)(F)F)c1-n1c2ccccc2c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc21.

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

The InChIKey is HKKJWDMGKLACFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H39F6N9/c70-68(71,72)53-28-17-29-54(69(73,74)75)60(53)51-36-37-57(83-55-30-15-13-26-47(55)49-34-32-45(38-58(49)83)66-79-62(41-18-5-1-6-19-41)77-63(80-66)42-20-7-2-8-21-42)52(40-76)61(51)84-56-31-16-14-27-48(56)50-35-33-46(39-59(50)84)67-81-64(43-22-9-3-10-23-43)78-65(82-67)44-24-11-4-12-25-44/h1-39H.

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

3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile has a molecular weight of 1108.12 g/mol, XLogP of 17.83, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 146520993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).