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

C54H29F12N3 — CID 139525952

IUPAC3-[2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-6-(trifluoromethyl)phenyl]-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
SMILESCc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2c(-n3c4ccccc4c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)ccc43)cccc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C54H29F12N3/c1-29-13-18-34(42(23-29)53(61,62)63)31-15-21-46-38(25-31)36-7-2-4-10-44(36)68(46)48-20-14-30(28-67)24-40(48)50-41(52(58,59)60)9-6-12-49(50)69-45-11-5-3-8-37(45)39-26-32(16-22-47(39)69)35-19-17-33(51(55,56)57)27-43(35)54(64,65)66/h2-27H,1H3
InChIKeyLYTKCHFNNHOJOE-UHFFFAOYSA-N
MW947.82 g/mol
LogP17.14
Rot. Bonds5

About 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

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 (PubChem CID 139525952) has the molecular formula C54H29F12N3 and a molecular weight of 947.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-6-(trifluoromethyl)phenyl]-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
PubChem CID139525952
Molecular FormulaC54H29F12N3
Molecular Weight947.82 g/mol
Exact Mass947.22
IUPAC Name3-[2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-6-(trifluoromethyl)phenyl]-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
SMILESCc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2c(-n3c4ccccc4c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)ccc43)cccc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C54H29F12N3/c1-29-13-18-34(42(23-29)53(61,62)63)31-15-21-46-38(25-31)36-7-2-4-10-44(36)68(46)48-20-14-30(28-67)24-40(48)50-41(52(58,59)60)9-6-12-49(50)69-45-11-5-3-8-37(45)39-26-32(16-22-47(39)69)35-19-17-33(51(55,56)57)27-43(35)54(64,65)66/h2-27H,1H3
InChIKeyLYTKCHFNNHOJOE-UHFFFAOYSA-N
XLogP17.14
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.82
LogP ≤ 517.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
4-(3-methylcarbazol-9-yl)-3-[2-(3-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile
CID 139525951
4-[4-[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 138499505
4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]benzonitrile
CID 139526356
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
3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 138499140
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
4-[9-[4-cyano-2-[2-[3-(2,4-dicyanophenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 139526285
3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 138499904
3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499848
4-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499401
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2c(-n3c4ccccc4c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)ccc43)cccc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is LYTKCHFNNHOJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H29F12N3/c1-29-13-18-34(42(23-29)53(61,62)63)31-15-21-46-38(25-31)36-7-2-4-10-44(36)68(46)48-20-14-30(28-67)24-40(48)50-41(52(58,59)60)9-6-12-49(50)69-45-11-5-3-8-37(45)39-26-32(16-22-47(39)69)35-19-17-33(51(55,56)57)27-43(35)54(64,65)66/h2-27H,1H3.
What are the key properties of 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?
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 has a molecular weight of 947.82 g/mol, XLogP of 17.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139525952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).