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

C55H38F3N9 — CID 159717297

IUPAC3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
SMILESCc1nc(C)nc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(C(F)(F)F)cc3C)cc2-c2ccc(C#N)cc2-n2c3ccccc3c3cc(-c4nc(C)nc(C)n4)ccc32)n1
InChIInChI=1S/C55H38F3N9/c1-30-24-39(55(56,57)58)18-20-40(30)36-15-21-49(66-47-12-8-6-10-41(47)45-27-37(16-22-50(45)66)53-62-31(2)60-32(3)63-53)44(26-36)43-19-14-35(29-59)25-52(43)67-48-13-9-7-11-42(48)46-28-38(17-23-51(46)67)54-64-33(4)61-34(5)65-54/h6-28H,1-5H3
InChIKeyKMDLNPGQWRUALJ-UHFFFAOYSA-N
MW881.97 g/mol
LogP13.35
Rot. Bonds6

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

3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile (PubChem CID 159717297) has the molecular formula C55H38F3N9 and a molecular weight of 881.97 g/mol. Its IUPAC name is 3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
PubChem CID159717297
Molecular FormulaC55H38F3N9
Molecular Weight881.97 g/mol
Exact Mass881.32
IUPAC Name3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
SMILESCc1nc(C)nc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(C(F)(F)F)cc3C)cc2-c2ccc(C#N)cc2-n2c3ccccc3c3cc(-c4nc(C)nc(C)n4)ccc32)n1
InChIInChI=1S/C55H38F3N9/c1-30-24-39(55(56,57)58)18-20-40(30)36-15-21-49(66-47-12-8-6-10-41(47)45-27-37(16-22-50(45)66)53-62-31(2)60-32(3)63-53)44(26-36)43-19-14-35(29-59)25-52(43)67-48-13-9-7-11-42(48)46-28-38(17-23-51(46)67)54-64-33(4)61-34(5)65-54/h6-28H,1-5H3
InChIKeyKMDLNPGQWRUALJ-UHFFFAOYSA-N
XLogP13.35
TPSA110.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.97
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-4-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 138499169
3-(3-carbazol-9-ylcarbazol-9-yl)-4-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 158234834
4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499166
3-(4,6-dimethyl-1,3,5-triazin-2-yl)-9-[2-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole
CID 159166339
3-[5-[2-methyl-4-(trifluoromethyl)phenyl]-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
CID 160615064
4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 154603174
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
3-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138498831
4-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138498833
4-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499206
3-[4-(trifluoromethyl)-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
CID 139526344
9-[2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)carbazole
CID 138554819

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The IUPAC name of 3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile (CID 159717297) is 3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile is Cc1nc(C)nc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(C(F)(F)F)cc3C)cc2-c2ccc(C#N)cc2-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]-4-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The InChIKey is KMDLNPGQWRUALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38F3N9/c1-30-24-39(55(56,57)58)18-20-40(30)36-15-21-49(66-47-12-8-6-10-41(47)45-27-37(16-22-50(45)66)53-62-31(2)60-32(3)63-53)44(26-36)43-19-14-35(29-59)25-52(43)67-48-13-9-7-11-42(48)46-28-38(17-23-51(46)67)54-64-33(4)61-34(5)65-54/h6-28H,1-5H3.
What are the key properties of 3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile?
3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile has a molecular weight of 881.97 g/mol, XLogP of 13.35, 6 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]-4-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 159717297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).