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

C70H54F3N3 — CID 139526356

IUPAC4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4C)ccc2n3-c2ccc(C#N)cc2-c2c(-n3c4ccc(-c5ccc(C)cc5C)cc4c4cc(-c5ccc(C)cc5C)ccc43)cccc2C(F)(F)F)c(C)c1
InChIInChI=1S/C70H54F3N3/c1-40-12-21-53(44(5)30-40)49-17-26-63-57(35-49)58-36-50(54-22-13-41(2)31-45(54)6)18-27-64(58)75(63)67-25-16-48(39-74)34-61(67)69-62(70(71,72)73)10-9-11-68(69)76-65-28-19-51(55-23-14-42(3)32-46(55)7)37-59(65)60-38-52(20-29-66(60)76)56-24-15-43(4)33-47(56)8/h9-38H,1-8H3
InChIKeyNGMYYKGQVXJOOX-UHFFFAOYSA-N
MW994.22 g/mol
LogP19.57
Rot. Bonds7

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

4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 139526356) has the molecular formula C70H54F3N3 and a molecular weight of 994.22 g/mol. Its IUPAC name is 4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]benzonitrile
PubChem CID139526356
Molecular FormulaC70H54F3N3
Molecular Weight994.22 g/mol
Exact Mass993.43
IUPAC Name4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4C)ccc2n3-c2ccc(C#N)cc2-c2c(-n3c4ccc(-c5ccc(C)cc5C)cc4c4cc(-c5ccc(C)cc5C)ccc43)cccc2C(F)(F)F)c(C)c1
InChIInChI=1S/C70H54F3N3/c1-40-12-21-53(44(5)30-40)49-17-26-63-57(35-49)58-36-50(54-22-13-41(2)31-45(54)6)18-27-64(58)75(63)67-25-16-48(39-74)34-61(67)69-62(70(71,72)73)10-9-11-68(69)76-65-28-19-51(55-23-14-42(3)32-46(55)7)37-59(65)60-38-52(20-29-66(60)76)56-24-15-43(4)33-47(56)8/h9-38H,1-8H3
InChIKeyNGMYYKGQVXJOOX-UHFFFAOYSA-N
XLogP19.57
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.22
LogP ≤ 519.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499504
4-(3-methylcarbazol-9-yl)-3-[2-(3-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile
CID 139525951
3-[2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-6-(trifluoromethyl)phenyl]-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 139525952
4-[9-[4-cyano-2-[2-[3-(2,4-dicyanophenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 139526285
4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499304
3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499848
4-[4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile
CID 161184541
4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 137382195
3-[5-[2-methyl-4-(trifluoromethyl)phenyl]-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
CID 160615064
3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-4-(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 138499752
4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-5-cyanophenyl]phenyl]-3-methylbenzonitrile
CID 158124936
4-[3-(3,5-dimethylphenyl)carbazol-9-yl]-3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 159565903

Frequently Asked Questions

What is the IUPAC name of 4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]benzonitrile (CID 139526356) is 4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]benzonitrile is Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4C)ccc2n3-c2ccc(C#N)cc2-c2c(-n3c4ccc(-c5ccc(C)cc5C)cc4c4cc(-c5ccc(C)cc5C)ccc43)cccc2C(F)(F)F)c(C)c1.
What is the InChIKey of 4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is NGMYYKGQVXJOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H54F3N3/c1-40-12-21-53(44(5)30-40)49-17-26-63-57(35-49)58-36-50(54-22-13-41(2)31-45(54)6)18-27-64(58)75(63)67-25-16-48(39-74)34-61(67)69-62(70(71,72)73)10-9-11-68(69)76-65-28-19-51(55-23-14-42(3)32-46(55)7)37-59(65)60-38-52(20-29-66(60)76)56-24-15-43(4)33-47(56)8/h9-38H,1-8H3.
What are the key properties of 4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]benzonitrile?
4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 994.22 g/mol, XLogP of 19.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 139526356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).