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

C55H34F6N4 — CID 159351324

IUPAC4-(3-cyano-5-methylphenyl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
SMILESCc1cc(C#N)cc(-c2cc(-n3c4ccccc4c4ccc(-c5cc(C)cc(C(F)(F)F)c5)cc43)c(C#N)cc2-n2c3ccccc3c3ccc(-c4cc(C)cc(C(F)(F)F)c4)cc32)c1
InChIInChI=1S/C55H34F6N4/c1-31-16-34(29-62)22-39(19-31)47-28-50(64-48-10-6-4-8-43(48)45-14-12-35(25-51(45)64)37-17-32(2)20-41(23-37)54(56,57)58)40(30-63)27-53(47)65-49-11-7-5-9-44(49)46-15-13-36(26-52(46)65)38-18-33(3)21-42(24-38)55(59,60)61/h4-28H,1-3H3
InChIKeyWZWCGUUKYMZROV-UHFFFAOYSA-N
MW864.89 g/mol
LogP15.59
Rot. Bonds5

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

4-(3-cyano-5-methylphenyl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile (PubChem CID 159351324) has the molecular formula C55H34F6N4 and a molecular weight of 864.89 g/mol. Its IUPAC name is 4-(3-cyano-5-methylphenyl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-(3-cyano-5-methylphenyl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
PubChem CID159351324
Molecular FormulaC55H34F6N4
Molecular Weight864.89 g/mol
Exact Mass864.27
IUPAC Name4-(3-cyano-5-methylphenyl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
SMILESCc1cc(C#N)cc(-c2cc(-n3c4ccccc4c4ccc(-c5cc(C)cc(C(F)(F)F)c5)cc43)c(C#N)cc2-n2c3ccccc3c3ccc(-c4cc(C)cc(C(F)(F)F)c4)cc32)c1
InChIInChI=1S/C55H34F6N4/c1-31-16-34(29-62)22-39(19-31)47-28-50(64-48-10-6-4-8-43(48)45-14-12-35(25-51(45)64)37-17-32(2)20-41(23-37)54(56,57)58)40(30-63)27-53(47)65-49-11-7-5-9-44(49)46-15-13-36(26-52(46)65)38-18-33(3)21-42(24-38)55(59,60)61/h4-28H,1-3H3
InChIKeyWZWCGUUKYMZROV-UHFFFAOYSA-N
XLogP15.59
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.89
LogP ≤ 515.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 155427496
5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile
CID 149305061
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
2,5-bis(2-methylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295588
4-(4,6-dimethylpyrimidin-2-yl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 158411914
2-[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-[3,5-bis(trifluoromethyl)phenyl]-7-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)benzonitrile
CID 134296340
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
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 134300544
2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427652
4,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 139562714
2,6-bis[2-(3,5-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295725
4-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137386904

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-5-methylphenyl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?
The IUPAC name of 4-(3-cyano-5-methylphenyl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile (CID 159351324) is 4-(3-cyano-5-methylphenyl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-(3-cyano-5-methylphenyl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-(3-cyano-5-methylphenyl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile is Cc1cc(C#N)cc(-c2cc(-n3c4ccccc4c4ccc(-c5cc(C)cc(C(F)(F)F)c5)cc43)c(C#N)cc2-n2c3ccccc3c3ccc(-c4cc(C)cc(C(F)(F)F)c4)cc32)c1.
What is the InChIKey of 4-(3-cyano-5-methylphenyl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?
The InChIKey is WZWCGUUKYMZROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34F6N4/c1-31-16-34(29-62)22-39(19-31)47-28-50(64-48-10-6-4-8-43(48)45-14-12-35(25-51(45)64)37-17-32(2)20-41(23-37)54(56,57)58)40(30-63)27-53(47)65-49-11-7-5-9-44(49)46-15-13-36(26-52(46)65)38-18-33(3)21-42(24-38)55(59,60)61/h4-28H,1-3H3.
What are the key properties of 4-(3-cyano-5-methylphenyl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?
4-(3-cyano-5-methylphenyl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile has a molecular weight of 864.89 g/mol, XLogP of 15.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-5-methylphenyl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile is sourced from PubChem (CID 159351324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).