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

C69H39F6N9 — CID 134300604

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

4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile (PubChem CID 134300604) has the molecular formula C69H39F6N9 and a molecular weight of 1108.12 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
• PubChem CID: 134300604
• Molecular Formula: C69H39F6N9
• Molecular Weight: 1108.12 g/mol
• Exact Mass: 1107.32
• IUPAC Name: 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
• SMILES: N#Cc1cc(-n2c3ccccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-n2c3ccccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c1
• InChI: InChI=1S/C69H39F6N9/c70-68(71,72)49-35-48(36-50(39-49)69(73,74)75)61-59(83-55-27-15-13-25-51(55)53-31-29-46(37-57(53)83)66-79-62(42-17-5-1-6-18-42)77-63(80-66)43-19-7-2-8-20-43)33-41(40-76)34-60(61)84-56-28-16-14-26-52(56)54-32-30-47(38-58(54)84)67-81-64(44-21-9-3-10-22-44)78-65(82-67)45-23-11-4-12-24-45/h1-39H
• InChIKey: VSDQSBHOAYQZIP-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 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?

The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile (CID 134300604) is 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile.

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

The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile is N#Cc1cc(-n2c3ccccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-n2c3ccccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c1.

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

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

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

4-[3,5-bis(trifluoromethyl)phenyl]-3,5-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 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 134300604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).