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

C54H26F12N4 — CID 138736607

IUPAC2-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C#N)c(-n3c4ccccc4c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc43)c2)cc1-n1c2ccccc2c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C54H26F12N4/c55-51(56,57)37-17-35(18-38(25-37)52(58,59)60)29-13-15-47-43(21-29)41-5-1-3-7-45(41)69(47)49-23-31(9-11-33(49)27-67)32-10-12-34(28-68)50(24-32)70-46-8-4-2-6-42(46)44-22-30(14-16-48(44)70)36-19-39(53(61,62)63)26-40(20-36)54(64,65)66/h1-26H
InChIKeyKZYUKRKOKUBYHY-UHFFFAOYSA-N
MW958.81 g/mol
LogP16.70
Rot. Bonds5

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

2-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzonitrile (PubChem CID 138736607) has the molecular formula C54H26F12N4 and a molecular weight of 958.81 g/mol. Its IUPAC name is 2-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzonitrile
PubChem CID138736607
Molecular FormulaC54H26F12N4
Molecular Weight958.81 g/mol
Exact Mass958.20
IUPAC Name2-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C#N)c(-n3c4ccccc4c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc43)c2)cc1-n1c2ccccc2c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C54H26F12N4/c55-51(56,57)37-17-35(18-38(25-37)52(58,59)60)29-13-15-47-43(21-29)41-5-1-3-7-45(41)69(47)49-23-31(9-11-33(49)27-67)32-10-12-34(28-68)50(24-32)70-46-8-4-2-6-42(46)44-22-30(14-16-48(44)70)36-19-39(53(61,62)63)26-40(20-36)54(64,65)66/h1-26H
InChIKeyKZYUKRKOKUBYHY-UHFFFAOYSA-N
XLogP16.70
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.81
LogP ≤ 516.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137386723
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 134300631
2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499069
2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 138498977
5-[9-[4-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-[3,5-bis(trifluoromethyl)phenyl]-2-cyanophenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 134300579
5-[9-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 162611751
2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3-methylcarbazol-9-yl)phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile
CID 138499437
2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2-cyanophenyl)benzonitrile
CID 134300219
2-[2,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 142452400
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 134300530
5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile
CID 149305061
3,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137382189

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzonitrile?
The IUPAC name of 2-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzonitrile (CID 138736607) is 2-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzonitrile.
What is the SMILES notation for 2-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzonitrile?
The canonical SMILES for 2-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzonitrile is N#Cc1ccc(-c2ccc(C#N)c(-n3c4ccccc4c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc43)c2)cc1-n1c2ccccc2c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 2-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzonitrile?
The InChIKey is KZYUKRKOKUBYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H26F12N4/c55-51(56,57)37-17-35(18-38(25-37)52(58,59)60)29-13-15-47-43(21-29)41-5-1-3-7-45(41)69(47)49-23-31(9-11-33(49)27-67)32-10-12-34(28-68)50(24-32)70-46-8-4-2-6-42(46)44-22-30(14-16-48(44)70)36-19-39(53(61,62)63)26-40(20-36)54(64,65)66/h1-26H.
What are the key properties of 2-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzonitrile?
2-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzonitrile has a molecular weight of 958.81 g/mol, XLogP of 16.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzonitrile is sourced from PubChem (CID 138736607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).