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

C52H32F6N4 — CID 161042465

IUPAC3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile
SMILESCc1cc(-c2ccc3c(c2)c2ccccc2n3-c2cncc(-n3c4ccccc4c4cc(-c5cc(C)cc(C(F)(F)F)c5)ccc43)c2-c2cccc(C#N)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C52H32F6N4/c1-30-18-36(23-38(20-30)51(53,54)55)33-14-16-46-42(25-33)40-10-3-5-12-44(40)61(46)48-28-60-29-49(50(48)35-9-7-8-32(22-35)27-59)62-45-13-6-4-11-41(45)43-26-34(15-17-47(43)62)37-19-31(2)21-39(24-37)52(56,57)58/h3-26,28-29H,1-2H3
InChIKeyCQJCUWNMYCUAQK-UHFFFAOYSA-N
MW826.84 g/mol
LogP14.80
Rot. Bonds5

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

3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile (PubChem CID 161042465) has the molecular formula C52H32F6N4 and a molecular weight of 826.84 g/mol. Its IUPAC name is 3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile
PubChem CID161042465
Molecular FormulaC52H32F6N4
Molecular Weight826.84 g/mol
Exact Mass826.25
IUPAC Name3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile
SMILESCc1cc(-c2ccc3c(c2)c2ccccc2n3-c2cncc(-n3c4ccccc4c4cc(-c5cc(C)cc(C(F)(F)F)c5)ccc43)c2-c2cccc(C#N)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C52H32F6N4/c1-30-18-36(23-38(20-30)51(53,54)55)33-14-16-46-42(25-33)40-10-3-5-12-44(40)61(46)48-28-60-29-49(50(48)35-9-7-8-32(22-35)27-59)62-45-13-6-4-11-41(45)43-26-34(15-17-47(43)62)37-19-31(2)21-39(24-37)52(56,57)58/h3-26,28-29H,1-2H3
InChIKeyCQJCUWNMYCUAQK-UHFFFAOYSA-N
XLogP14.80
TPSA46.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.84
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 162083816
3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134296253
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 134300530
4,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 139562714
4-[3,5-bis[3-(3-methylphenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146544354
3-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138499490
3-[3-[3-[3-[[4-[9-[5-[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)-3-pyridinyl]-7-(3,5-dimethylphenyl)carbazol-2-yl]-2,6-dimethylphenyl]methyl]-5-methylphenyl]carbazol-9-yl]-5-[3-(3,5-dimethylphenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146543848
3-[9-[2-(3-cyanophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile
CID 142465716
3-[4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 159152153
3-[4,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-methylphenyl]benzonitrile;3-[4,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-methylphenyl]benzonitrile;3-[5-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-methyl-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzonitrile;3-[4-[2-(3,5-dimethylphenyl)carbazol-9-yl]-2-methyl-5-[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzonitrile
CID 159918160
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134300624
4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 138498906

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile?
The IUPAC name of 3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile (CID 161042465) is 3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile.
What is the SMILES notation for 3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile?
The canonical SMILES for 3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile is Cc1cc(-c2ccc3c(c2)c2ccccc2n3-c2cncc(-n3c4ccccc4c4cc(-c5cc(C)cc(C(F)(F)F)c5)ccc43)c2-c2cccc(C#N)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile?
The InChIKey is CQJCUWNMYCUAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32F6N4/c1-30-18-36(23-38(20-30)51(53,54)55)33-14-16-46-42(25-33)40-10-3-5-12-44(40)61(46)48-28-60-29-49(50(48)35-9-7-8-32(22-35)27-59)62-45-13-6-4-11-41(45)43-26-34(15-17-47(43)62)37-19-31(2)21-39(24-37)52(56,57)58/h3-26,28-29H,1-2H3.
What are the key properties of 3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile?
3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile has a molecular weight of 826.84 g/mol, XLogP of 14.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile is sourced from PubChem (CID 161042465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).