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

C48H32F3N9 — CID 139526155

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

3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 139526155) has the molecular formula C48H32F3N9 and a molecular weight of 791.84 g/mol. Its IUPAC name is 3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 139526155
• Molecular Formula: C48H32F3N9
• Molecular Weight: 791.84 g/mol
• Exact Mass: 791.27
• IUPAC Name: 3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile
• SMILES: Cc1nc(C)nc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C(F)(F)F)cc2-c2c(C#N)cccc2-n2c3ccccc3c3cc(-c4nc(C)nc(C)n4)ccc32)n1
• InChI: InChI=1S/C48H32F3N9/c1-26-53-27(2)56-46(55-26)30-16-19-41-36(22-30)34-11-5-7-13-39(34)59(41)43-21-18-33(48(49,50)51)24-38(43)45-32(25-52)10-9-15-44(45)60-40-14-8-6-12-35(40)37-23-31(17-20-42(37)60)47-57-28(3)54-29(4)58-47/h5-24H,1-4H3
• InChIKey: IPXSSTVHLYOOOL-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 110.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.84
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile (CID 139526155) is 3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile.

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

The canonical SMILES for 3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile is Cc1nc(C)nc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C(F)(F)F)cc2-c2c(C#N)cccc2-n2c3ccccc3c3cc(-c4nc(C)nc(C)n4)ccc32)n1.

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

The InChIKey is IPXSSTVHLYOOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32F3N9/c1-26-53-27(2)56-46(55-26)30-16-19-41-36(22-30)34-11-5-7-13-39(34)59(41)43-21-18-33(48(49,50)51)24-38(43)45-32(25-52)10-9-15-44(45)60-40-14-8-6-12-35(40)37-23-31(17-20-42(37)60)47-57-28(3)54-29(4)58-47/h5-24H,1-4H3.

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

3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 791.84 g/mol, XLogP of 11.38, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 139526155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).