3-[4-(trifluoromethyl)-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile

C56H42F3N3 — CID 139526344

IUPAC3-[4-(trifluoromethyl)-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1cc(C)c(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2ccc(C(F)(F)F)cc2-n2c3ccccc3c3cc(-c4c(C)cc(C)cc4C)ccc32)c(C)c1
InChIInChI=1S/C56H42F3N3/c1-32-23-34(3)54(35(4)24-32)39-16-21-51-46(28-39)42-11-7-9-13-48(42)61(51)50-20-15-38(31-60)27-45(50)44-19-18-41(56(57,58)59)30-53(44)62-49-14-10-8-12-43(49)47-29-40(17-22-52(47)62)55-36(5)25-33(2)26-37(55)6/h7-30H,1-6H3
InChIKeyOYRBGSXAMURMHD-UHFFFAOYSA-N
MW813.97 g/mol
LogP15.62
Rot. Bonds5

About 3-[4-(trifluoromethyl)-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile

3-[4-(trifluoromethyl)-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 139526344) has the molecular formula C56H42F3N3 and a molecular weight of 813.97 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
PubChem CID139526344
Molecular FormulaC56H42F3N3
Molecular Weight813.97 g/mol
Exact Mass813.33
IUPAC Name3-[4-(trifluoromethyl)-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1cc(C)c(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2ccc(C(F)(F)F)cc2-n2c3ccccc3c3cc(-c4c(C)cc(C)cc4C)ccc32)c(C)c1
InChIInChI=1S/C56H42F3N3/c1-32-23-34(3)54(35(4)24-32)39-16-21-51-46(28-39)42-11-7-9-13-48(42)61(51)50-20-15-38(31-60)27-45(50)44-19-18-41(56(57,58)59)30-53(44)62-49-14-10-8-12-43(49)47-29-40(17-22-52(47)62)55-36(5)25-33(2)26-37(55)6/h7-30H,1-6H3
InChIKeyOYRBGSXAMURMHD-UHFFFAOYSA-N
XLogP15.62
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.97
LogP ≤ 515.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-carbazol-9-yl-3-[2-carbazol-9-yl-4-(trifluoromethyl)phenyl]benzonitrile
CID 139526319
21,23-dimethyl-28,30-bis(trifluoromethyl)-34-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]-8-azaoctacyclo[30.2.2.115,19.02,7.08,16.09,14.020,25.026,31]heptatriaconta-1(34),2(7),3,5,9,11,13,15,17,19(37),20,22,24,26(31),27,29,32,35-octadecaene-4-carbonitrile
CID 138499305
3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 138499454
3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 138499904
4-[3-(2-carbazol-9-yl-5-cyanophenyl)carbazol-9-yl]-3-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 164743997
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
3-[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile
CID 139525972
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
3-[2-[2-methyl-6-(trifluoromethyl)phenyl]-5-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
CID 159108679
4-[5-[2,6-bis(trifluoromethyl)phenyl]-2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 138499814
3-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile
CID 159604843

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 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) is 3-[4-(trifluoromethyl)-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 3-[4-(trifluoromethyl)-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 3-[4-(trifluoromethyl)-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile is Cc1cc(C)c(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2ccc(C(F)(F)F)cc2-n2c3ccccc3c3cc(-c4c(C)cc(C)cc4C)ccc32)c(C)c1.
What is the InChIKey of 3-[4-(trifluoromethyl)-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile?
The InChIKey is OYRBGSXAMURMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42F3N3/c1-32-23-34(3)54(35(4)24-32)39-16-21-51-46(28-39)42-11-7-9-13-48(42)61(51)50-20-15-38(31-60)27-45(50)44-19-18-41(56(57,58)59)30-53(44)62-49-14-10-8-12-43(49)47-29-40(17-22-52(47)62)55-36(5)25-33(2)26-37(55)6/h7-30H,1-6H3.
What are the key properties of 3-[4-(trifluoromethyl)-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile?
3-[4-(trifluoromethyl)-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile has a molecular weight of 813.97 g/mol, XLogP of 15.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 139526344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).