3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile

C55H40F3N3 — CID 134295670

IUPAC3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2c(-n3c4ccccc4c4cc(-c5ccc(C)cc5C)ccc43)cc(C#N)cc2-n2c3ccccc3c3cc(-c4ccc(C)cc4C)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C55H40F3N3/c1-32-14-18-42(35(4)22-32)38-16-20-50-46(29-38)44-10-6-8-12-48(44)60(50)52-26-37(31-59)27-53(54(52)40-24-34(3)25-41(28-40)55(56,57)58)61-49-13-9-7-11-45(49)47-30-39(17-21-51(47)61)43-19-15-33(2)23-36(43)5/h6-30H,1-5H3
InChIKeyCTPCSQDGRBZMAU-UHFFFAOYSA-N
MW799.94 g/mol
LogP15.31
Rot. Bonds5

About 3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile

3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 134295670) has the molecular formula C55H40F3N3 and a molecular weight of 799.94 g/mol. Its IUPAC name is 3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID134295670
Molecular FormulaC55H40F3N3
Molecular Weight799.94 g/mol
Exact Mass799.32
IUPAC Name3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2c(-n3c4ccccc4c4cc(-c5ccc(C)cc5C)ccc43)cc(C#N)cc2-n2c3ccccc3c3cc(-c4ccc(C)cc4C)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C55H40F3N3/c1-32-14-18-42(35(4)22-32)38-16-20-50-46(29-38)44-10-6-8-12-48(44)60(50)52-26-37(31-59)27-53(54(52)40-24-34(3)25-41(28-40)55(56,57)58)61-49-13-9-7-11-45(49)47-30-39(17-21-51(47)61)43-19-15-33(2)23-36(43)5/h6-30H,1-5H3
InChIKeyCTPCSQDGRBZMAU-UHFFFAOYSA-N
XLogP15.31
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.94
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 134300530
3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153302743
4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 162083816
3,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295696
4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 137382195
3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134296253
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
2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-[3-(2,4-dimethylphenyl)-6-(2-methylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295734
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 134287704
3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 162028675
3-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499580
4-[2,4-bis(trifluoromethyl)phenyl]-3-[3-[9-[2-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-3-(2,7-dimethylcarbazol-9-yl)phenyl]-2,7-dimethylcarbazol-3-yl]-6-methylcarbazol-9-yl]-5-(3-methylcarbazol-9-yl)benzonitrile
CID 139402034

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (CID 134295670) is 3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is Cc1cc(-c2c(-n3c4ccccc4c4cc(-c5ccc(C)cc5C)ccc43)cc(C#N)cc2-n2c3ccccc3c3cc(-c4ccc(C)cc4C)ccc32)cc(C(F)(F)F)c1.
What is the InChIKey of 3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is CTPCSQDGRBZMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40F3N3/c1-32-14-18-42(35(4)22-32)38-16-20-50-46(29-38)44-10-6-8-12-48(44)60(50)52-26-37(31-59)27-53(54(52)40-24-34(3)25-41(28-40)55(56,57)58)61-49-13-9-7-11-45(49)47-30-39(17-21-51(47)61)43-19-15-33(2)23-36(43)5/h6-30H,1-5H3.
What are the key properties of 3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 799.94 g/mol, XLogP of 15.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 134295670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).