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

C61H35F9N4 — CID 160809972

IUPAC3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-5-[3-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
SMILESCc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2cc(-n3c4ccccc4c4cc(-c5ccc(C(F)(F)F)cc5C)ccc43)ccc2-c2ccc(C(F)(F)F)cc2C#N)c(C(F)(F)F)c1
InChIInChI=1S/C61H35F9N4/c1-34-11-18-45(53(25-34)61(68,69)70)38-14-24-58-52(30-38)48-8-4-6-10-55(48)74(58)57-22-12-36(32-71)27-50(57)49-31-42(17-21-46(49)44-20-16-41(60(65,66)67)28-39(44)33-72)73-54-9-5-3-7-47(54)51-29-37(13-23-56(51)73)43-19-15-40(26-35(43)2)59(62,63)64/h3-31H,1-2H3
InChIKeyPEZMBKXMDIKWAT-UHFFFAOYSA-N
MW994.96 g/mol
LogP17.97
Rot. Bonds6

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

3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-5-[3-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile (PubChem CID 160809972) has the molecular formula C61H35F9N4 and a molecular weight of 994.96 g/mol. Its IUPAC name is 3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-5-[3-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-5-[3-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
PubChem CID160809972
Molecular FormulaC61H35F9N4
Molecular Weight994.96 g/mol
Exact Mass994.27
IUPAC Name3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-5-[3-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
SMILESCc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2cc(-n3c4ccccc4c4cc(-c5ccc(C(F)(F)F)cc5C)ccc43)ccc2-c2ccc(C(F)(F)F)cc2C#N)c(C(F)(F)F)c1
InChIInChI=1S/C61H35F9N4/c1-34-11-18-45(53(25-34)61(68,69)70)38-14-24-58-52(30-38)48-8-4-6-10-55(48)74(58)57-22-12-36(32-71)27-50(57)49-31-42(17-21-46(49)44-20-16-41(60(65,66)67)28-39(44)33-72)73-54-9-5-3-7-47(54)51-29-37(13-23-56(51)73)43-19-15-40(26-35(43)2)59(62,63)64/h3-31H,1-2H3
InChIKeyPEZMBKXMDIKWAT-UHFFFAOYSA-N
XLogP17.97
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.96
LogP ≤ 517.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-5-[3-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile with MolForge

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Related Compounds

3-[2-[2,4-bis(trifluoromethyl)phenyl]-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138499290
4-[3-(2-carbazol-9-yl-5-cyanophenyl)carbazol-9-yl]-3-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 164743997
4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499304
3-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile
CID 159604843
3-[2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-6-(trifluoromethyl)phenyl]-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 139525952
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-[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
3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 138500010
4-[9-[2-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]-5-cyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138499082
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
3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138499518

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-5-[3-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?
The IUPAC name of 3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-5-[3-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile (CID 160809972) is 3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-5-[3-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile.
What is the SMILES notation for 3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-5-[3-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?
The canonical SMILES for 3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-5-[3-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile is Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2cc(-n3c4ccccc4c4cc(-c5ccc(C(F)(F)F)cc5C)ccc43)ccc2-c2ccc(C(F)(F)F)cc2C#N)c(C(F)(F)F)c1.
What is the InChIKey of 3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-5-[3-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?
The InChIKey is PEZMBKXMDIKWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H35F9N4/c1-34-11-18-45(53(25-34)61(68,69)70)38-14-24-58-52(30-38)48-8-4-6-10-55(48)74(58)57-22-12-36(32-71)27-50(57)49-31-42(17-21-46(49)44-20-16-41(60(65,66)67)28-39(44)33-72)73-54-9-5-3-7-47(54)51-29-37(13-23-56(51)73)43-19-15-40(26-35(43)2)59(62,63)64/h3-31H,1-2H3.
What are the key properties of 3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-5-[3-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?
3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-5-[3-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile has a molecular weight of 994.96 g/mol, XLogP of 17.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-5-[3-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile is sourced from PubChem (CID 160809972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).