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

C54H26F12N4 — CID 134300219

IUPAC2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2-cyanophenyl)benzonitrile
SMILESN#Cc1ccccc1-c1cc(-n2c3ccccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)c(C#N)c(-n2c3ccccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)c1
InChIInChI=1S/C54H26F12N4/c55-51(56,57)35-17-32(18-36(25-35)52(58,59)60)29-13-15-42-40-9-3-5-11-45(40)69(47(42)21-29)49-23-34(39-8-2-1-7-31(39)27-67)24-50(44(49)28-68)70-46-12-6-4-10-41(46)43-16-14-30(22-48(43)70)33-19-37(53(61,62)63)26-38(20-33)54(64,65)66/h1-26H
InChIKeyURFSNNCNUPLUKM-UHFFFAOYSA-N
MW958.81 g/mol
LogP16.70
Rot. Bonds5

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

2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2-cyanophenyl)benzonitrile (PubChem CID 134300219) has the molecular formula C54H26F12N4 and a molecular weight of 958.81 g/mol. Its IUPAC name is 2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2-cyanophenyl)benzonitrile.

Molecular Properties

Compound Name2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2-cyanophenyl)benzonitrile
PubChem CID134300219
Molecular FormulaC54H26F12N4
Molecular Weight958.81 g/mol
Exact Mass958.20
IUPAC Name2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2-cyanophenyl)benzonitrile
SMILESN#Cc1ccccc1-c1cc(-n2c3ccccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)c(C#N)c(-n2c3ccccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)c1
InChIInChI=1S/C54H26F12N4/c55-51(56,57)35-17-32(18-36(25-35)52(58,59)60)29-13-15-42-40-9-3-5-11-45(40)69(47(42)21-29)49-23-34(39-8-2-1-7-31(39)27-67)24-50(44(49)28-68)70-46-12-6-4-10-41(46)43-16-14-30(22-48(43)70)33-19-37(53(61,62)63)26-38(20-33)54(64,65)66/h1-26H
InChIKeyURFSNNCNUPLUKM-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

4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 134300631
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134300612
2,6-bis[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295725
2,6-bis[2-(2-cyanophenyl)carbazol-9-yl]-4-(3,5-difluorophenyl)benzonitrile
CID 154959862
5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile
CID 149305061
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
2,6-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155654203
2-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-6-[2-[2,4-bis(trifluoromethyl)phenyl]-7-[2-(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2-cyanophenyl)benzonitrile
CID 134300208
2,6-bis[2-(2-cyanophenyl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile
CID 152833052
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 134300622
2,6-bis[2,7-bis(2-cyanophenyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 146519971
2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134301885

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2-cyanophenyl)benzonitrile?
The IUPAC name of 2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2-cyanophenyl)benzonitrile (CID 134300219) is 2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2-cyanophenyl)benzonitrile.
What is the SMILES notation for 2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2-cyanophenyl)benzonitrile?
The canonical SMILES for 2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2-cyanophenyl)benzonitrile is N#Cc1ccccc1-c1cc(-n2c3ccccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)c(C#N)c(-n2c3ccccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)c1.
What is the InChIKey of 2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2-cyanophenyl)benzonitrile?
The InChIKey is URFSNNCNUPLUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H26F12N4/c55-51(56,57)35-17-32(18-36(25-35)52(58,59)60)29-13-15-42-40-9-3-5-11-45(40)69(47(42)21-29)49-23-34(39-8-2-1-7-31(39)27-67)24-50(44(49)28-68)70-46-12-6-4-10-41(46)43-16-14-30(22-48(43)70)33-19-37(53(61,62)63)26-38(20-33)54(64,65)66/h1-26H.
What are the key properties of 2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2-cyanophenyl)benzonitrile?
2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2-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 2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2-cyanophenyl)benzonitrile is sourced from PubChem (CID 134300219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).