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

C54H26F12N4 — CID 142466030

IUPAC2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
SMILESN#Cc1cccc(-c2cc(-n3c4ccccc4c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc43)c(C#N)c(-n3c4ccccc4c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc43)c2)c1
InChIInChI=1S/C54H26F12N4/c55-51(56,57)34-14-18-36(43(25-34)53(61,62)63)31-12-16-40-38-8-1-3-10-45(38)69(47(40)21-31)49-23-33(30-7-5-6-29(20-30)27-67)24-50(42(49)28-68)70-46-11-4-2-9-39(46)41-17-13-32(22-48(41)70)37-19-15-35(52(58,59)60)26-44(37)54(64,65)66/h1-26H
InChIKeySKIFUBIKAOWXIA-UHFFFAOYSA-N
MW958.81 g/mol
LogP16.70
Rot. Bonds5

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

2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile (PubChem CID 142466030) has the molecular formula C54H26F12N4 and a molecular weight of 958.81 g/mol. Its IUPAC name is 2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile.

Molecular Properties

Compound Name2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
PubChem CID142466030
Molecular FormulaC54H26F12N4
Molecular Weight958.81 g/mol
Exact Mass958.20
IUPAC Name2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
SMILESN#Cc1cccc(-c2cc(-n3c4ccccc4c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc43)c(C#N)c(-n3c4ccccc4c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc43)c2)c1
InChIInChI=1S/C54H26F12N4/c55-51(56,57)34-14-18-36(43(25-34)53(61,62)63)31-12-16-40-38-8-1-3-10-45(38)69(47(40)21-31)49-23-33(30-7-5-6-29(20-30)27-67)24-50(42(49)28-68)70-46-11-4-2-9-39(46)41-17-13-32(22-48(41)70)37-19-15-35(52(58,59)60)26-44(37)54(64,65)66/h1-26H
InChIKeySKIFUBIKAOWXIA-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

3-[3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238232
5-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134473326
2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 146237920
4-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134473325
2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 142501960
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134300612
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162609088
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 139402021
2,6-bis[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 159473488
2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 139419887
3-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(3-cyanophenyl)carbazol-2-yl]benzonitrile
CID 142533608
5-[9-[5-(3-cyanophenyl)-2-[2-(3,5-dicyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 146238206

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile?
The IUPAC name of 2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile (CID 142466030) is 2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile.
What is the SMILES notation for 2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile?
The canonical SMILES for 2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile is N#Cc1cccc(-c2cc(-n3c4ccccc4c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc43)c(C#N)c(-n3c4ccccc4c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc43)c2)c1.
What is the InChIKey of 2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile?
The InChIKey is SKIFUBIKAOWXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H26F12N4/c55-51(56,57)34-14-18-36(43(25-34)53(61,62)63)31-12-16-40-38-8-1-3-10-45(38)69(47(40)21-31)49-23-33(30-7-5-6-29(20-30)27-67)24-50(42(49)28-68)70-46-11-4-2-9-39(46)41-17-13-32(22-48(41)70)37-19-15-35(52(58,59)60)26-44(37)54(64,65)66/h1-26H.
What are the key properties of 2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile?
2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-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-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile is sourced from PubChem (CID 142466030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).