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

C66H46F3N3 — CID 139525972

IUPAC3-[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C)c4)ccc2n3-c2ccc(C(F)(F)F)cc2-c2ccc(C#N)cc2-n2c3ccc(-c4cccc(C)c4)cc3c3cc(-c4cccc(C)c4)ccc32)c1
InChIInChI=1S/C66H46F3N3/c1-40-9-5-13-45(29-40)49-18-24-60-55(34-49)56-35-50(46-14-6-10-41(2)30-46)19-25-61(56)71(60)64-28-22-53(66(67,68)69)38-59(64)54-23-17-44(39-70)33-65(54)72-62-26-20-51(47-15-7-11-42(3)31-47)36-57(62)58-37-52(21-27-63(58)72)48-16-8-12-43(4)32-48/h5-38H,1-4H3
InChIKeyIUOFVMDPASXXJM-UHFFFAOYSA-N
MW938.11 g/mol
LogP18.34
Rot. Bonds7

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

3-[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 139525972) has the molecular formula C66H46F3N3 and a molecular weight of 938.11 g/mol. Its IUPAC name is 3-[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID139525972
Molecular FormulaC66H46F3N3
Molecular Weight938.11 g/mol
Exact Mass937.36
IUPAC Name3-[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C)c4)ccc2n3-c2ccc(C(F)(F)F)cc2-c2ccc(C#N)cc2-n2c3ccc(-c4cccc(C)c4)cc3c3cc(-c4cccc(C)c4)ccc32)c1
InChIInChI=1S/C66H46F3N3/c1-40-9-5-13-45(29-40)49-18-24-60-55(34-49)56-35-50(46-14-6-10-41(2)30-46)19-25-61(56)71(60)64-28-22-53(66(67,68)69)38-59(64)54-23-17-44(39-70)33-65(54)72-62-26-20-51(47-15-7-11-42(3)31-47)36-57(62)58-37-52(21-27-63(58)72)48-16-8-12-43(4)32-48/h5-38H,1-4H3
InChIKeyIUOFVMDPASXXJM-UHFFFAOYSA-N
XLogP18.34
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.11
LogP ≤ 518.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 138498906
3-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile
CID 139526121
3,5-bis[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 139402067
3-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 159719809
3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 157240447
3-[4-(trifluoromethyl)-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
CID 139526344
3-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499548
3-[3-(3-methylphenyl)carbazol-9-yl]-4-[2-[3-(3-methylphenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 161437885
3-[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499143
4-[4-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]phenyl]-3-methylbenzonitrile
CID 161491173
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-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[2-(3,6-dimethylcarbazol-9-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 159163660

Frequently Asked Questions

What is the IUPAC name of 3-[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3-[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile (CID 139525972) is 3-[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3-[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile is Cc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C)c4)ccc2n3-c2ccc(C(F)(F)F)cc2-c2ccc(C#N)cc2-n2c3ccc(-c4cccc(C)c4)cc3c3cc(-c4cccc(C)c4)ccc32)c1.
What is the InChIKey of 3-[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is IUOFVMDPASXXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46F3N3/c1-40-9-5-13-45(29-40)49-18-24-60-55(34-49)56-35-50(46-14-6-10-41(2)30-46)19-25-61(56)71(60)64-28-22-53(66(67,68)69)38-59(64)54-23-17-44(39-70)33-65(54)72-62-26-20-51(47-15-7-11-42(3)31-47)36-57(62)58-37-52(21-27-63(58)72)48-16-8-12-43(4)32-48/h5-38H,1-4H3.
What are the key properties of 3-[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile?
3-[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 938.11 g/mol, XLogP of 18.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 139525972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).