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

C71H53F6N3 — CID 139402110

IUPAC4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C)c4)ccc2n3-c2cc(C#N)c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc2-n2c3ccc(-c4cc(C)cc(C)c4)cc3c3cc(-c4cc(C)cc(C)c4)ccc32)c1
InChIInChI=1S/C71H53F6N3/c1-39-19-40(2)24-51(23-39)47-9-15-64-59(31-47)60-32-48(52-25-41(3)20-42(4)26-52)10-16-65(60)79(64)68-35-55(38-78)58(57-14-13-56(70(72,73)74)36-63(57)71(75,76)77)37-69(68)80-66-17-11-49(53-27-43(5)21-44(6)28-53)33-61(66)62-34-50(12-18-67(62)80)54-29-45(7)22-46(8)30-54/h9-37H,1-8H3
InChIKeyCNKGLSKVWCGUCK-UHFFFAOYSA-N
MW1062.21 g/mol
LogP20.59
Rot. Bonds7

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

4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile (PubChem CID 139402110) has the molecular formula C71H53F6N3 and a molecular weight of 1062.21 g/mol. Its IUPAC name is 4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
PubChem CID139402110
Molecular FormulaC71H53F6N3
Molecular Weight1062.21 g/mol
Exact Mass1061.41
IUPAC Name4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C)c4)ccc2n3-c2cc(C#N)c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc2-n2c3ccc(-c4cc(C)cc(C)c4)cc3c3cc(-c4cc(C)cc(C)c4)ccc32)c1
InChIInChI=1S/C71H53F6N3/c1-39-19-40(2)24-51(23-39)47-9-15-64-59(31-47)60-32-48(52-25-41(3)20-42(4)26-52)10-16-65(60)79(64)68-35-55(38-78)58(57-14-13-56(70(72,73)74)36-63(57)71(75,76)77)37-69(68)80-66-17-11-49(53-27-43(5)21-44(6)28-53)33-61(66)62-34-50(12-18-67(62)80)54-29-45(7)22-46(8)30-54/h9-37H,1-8H3
InChIKeyCNKGLSKVWCGUCK-UHFFFAOYSA-N
XLogP20.59
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001062.21
LogP ≤ 520.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386399
2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 134473578
2,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 153302809
5-[9-[2-[2,7-bis(3,5-dicyanophenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]-5-cyanophenyl]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134473751
9-[4-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 134473582
4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 134300498
2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 134473580
4,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 139419834
2-[4,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile
CID 153302811
9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(3,6-dicyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 134473609
4,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[4-[3-cyano-4-[9-[5-cyano-2-[3-(2-cyanophenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]phenyl]-2-(trifluoromethyl)phenyl]benzonitrile
CID 137386518
4,5-bis[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile
CID 134292984

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile (CID 139402110) is 4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile is Cc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C)c4)ccc2n3-c2cc(C#N)c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc2-n2c3ccc(-c4cc(C)cc(C)c4)cc3c3cc(-c4cc(C)cc(C)c4)ccc32)c1.
What is the InChIKey of 4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is CNKGLSKVWCGUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H53F6N3/c1-39-19-40(2)24-51(23-39)47-9-15-64-59(31-47)60-32-48(52-25-41(3)20-42(4)26-52)10-16-65(60)79(64)68-35-55(38-78)58(57-14-13-56(70(72,73)74)36-63(57)71(75,76)77)37-69(68)80-66-17-11-49(53-27-43(5)21-44(6)28-53)33-61(66)62-34-50(12-18-67(62)80)54-29-45(7)22-46(8)30-54/h9-37H,1-8H3.
What are the key properties of 4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile?
4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1062.21 g/mol, XLogP of 20.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 139402110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).