3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile

C49H33F6N3 — CID 138499140

IUPAC3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(C#N)cc1-c1cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)ccc1-n1c2ccc(C)cc2c2cc(C)ccc21
InChIInChI=1S/C49H33F6N3/c1-27-5-13-42-35(19-27)36-20-28(2)6-14-43(36)57(42)46-17-9-31(26-56)23-39(46)40-24-32(34-12-11-33(48(50,51)52)25-41(34)49(53,54)55)10-18-47(40)58-44-15-7-29(3)21-37(44)38-22-30(4)8-16-45(38)58/h5-25H,1-4H3
InChIKeyIJLXGVBPEPHRBW-UHFFFAOYSA-N
MW777.81 g/mol
LogP14.36
Rot. Bonds4

About 3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile

3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile (PubChem CID 138499140) has the molecular formula C49H33F6N3 and a molecular weight of 777.81 g/mol. Its IUPAC name is 3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile
PubChem CID138499140
Molecular FormulaC49H33F6N3
Molecular Weight777.81 g/mol
Exact Mass777.26
IUPAC Name3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(C#N)cc1-c1cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)ccc1-n1c2ccc(C)cc2c2cc(C)ccc21
InChIInChI=1S/C49H33F6N3/c1-27-5-13-42-35(19-27)36-20-28(2)6-14-43(36)57(42)46-17-9-31(26-56)23-39(46)40-24-32(34-12-11-33(48(50,51)52)25-41(34)49(53,54)55)10-18-47(40)58-44-15-7-29(3)21-37(44)38-22-30(4)8-16-45(38)58/h5-25H,1-4H3
InChIKeyIJLXGVBPEPHRBW-UHFFFAOYSA-N
XLogP14.36
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.81
LogP ≤ 514.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
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
5-[9-[2-[2-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]-4-cyanophenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138499927
3-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile
CID 139526121
4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499166
9-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[2-(3,6-dimethylcarbazol-9-yl)-4-methylphenyl]phenyl]-3,6-dimethylcarbazole
CID 163990430
3-[5-(2-isocyano-4-methylphenyl)-2-[3-[2-methyl-4-(trifluoromethyl)phenyl]-6-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-4-[3-[2-methyl-4-(trifluoromethyl)phenyl]-6-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 158135344
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-[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-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 138499904
3-[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499143
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]-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499958

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile?
The IUPAC name of 3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile (CID 138499140) is 3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(C#N)cc1-c1cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)ccc1-n1c2ccc(C)cc2c2cc(C)ccc21.
What is the InChIKey of 3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile?
The InChIKey is IJLXGVBPEPHRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33F6N3/c1-27-5-13-42-35(19-27)36-20-28(2)6-14-43(36)57(42)46-17-9-31(26-56)23-39(46)40-24-32(34-12-11-33(48(50,51)52)25-41(34)49(53,54)55)10-18-47(40)58-44-15-7-29(3)21-37(44)38-22-30(4)8-16-45(38)58/h5-25H,1-4H3.
What are the key properties of 3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile?
3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile has a molecular weight of 777.81 g/mol, XLogP of 14.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 138499140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).