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

C59H37F6N3 — CID 138499308

IUPAC4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)ccc1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccccc2c2cc(-c3ccccc3C)ccc21
InChIInChI=1S/C59H37F6N3/c1-35-11-3-5-13-44(35)39-21-25-54-50(30-39)46-15-7-9-17-52(46)67(54)56-27-37(34-66)19-23-48(56)49-24-20-38(41-28-42(58(60,61)62)33-43(29-41)59(63,64)65)32-57(49)68-53-18-10-8-16-47(53)51-31-40(22-26-55(51)68)45-14-6-4-12-36(45)2/h3-33H,1-2H3
InChIKeyVWNYQXDRAWEXIM-UHFFFAOYSA-N
MW901.95 g/mol
LogP17.07
Rot. Bonds6

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

4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 138499308) has the molecular formula C59H37F6N3 and a molecular weight of 901.95 g/mol. Its IUPAC name is 4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
PubChem CID138499308
Molecular FormulaC59H37F6N3
Molecular Weight901.95 g/mol
Exact Mass901.29
IUPAC Name4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)ccc1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccccc2c2cc(-c3ccccc3C)ccc21
InChIInChI=1S/C59H37F6N3/c1-35-11-3-5-13-44(35)39-21-25-54-50(30-39)46-15-7-9-17-52(46)67(54)56-27-37(34-66)19-23-48(56)49-24-20-38(41-28-42(58(60,61)62)33-43(29-41)59(63,64)65)32-57(49)68-53-18-10-8-16-47(53)51-31-40(22-26-55(51)68)45-14-6-4-12-36(45)2/h3-33H,1-2H3
InChIKeyVWNYQXDRAWEXIM-UHFFFAOYSA-N
XLogP17.07
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.95
LogP ≤ 517.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499309
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
4-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499206
3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-4-[2-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 149474469
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-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499564
5-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138499701
3-[3-(2-methylphenyl)carbazol-9-yl]-4-[2-[3-(2-methylphenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 161437884
3-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(3-tert-butylcarbazol-9-yl)phenyl]-4-(3-tert-butylcarbazol-9-yl)benzonitrile
CID 138499668
3-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 159719809
4-[4-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]phenyl]-3-methylbenzonitrile
CID 161491173
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile (CID 138499308) is 4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile is Cc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)ccc1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccccc2c2cc(-c3ccccc3C)ccc21.
What is the InChIKey of 4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile?
The InChIKey is VWNYQXDRAWEXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37F6N3/c1-35-11-3-5-13-44(35)39-21-25-54-50(30-39)46-15-7-9-17-52(46)67(54)56-27-37(34-66)19-23-48(56)49-24-20-38(41-28-42(58(60,61)62)33-43(29-41)59(63,64)65)32-57(49)68-53-18-10-8-16-47(53)51-31-40(22-26-55(51)68)45-14-6-4-12-36(45)2/h3-33H,1-2H3.
What are the key properties of 4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile?
4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile has a molecular weight of 901.95 g/mol, XLogP of 17.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 138499308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).