4,5-bis[2,7-bis(3-methylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile

C66H46F3N3 — CID 137386514

IUPAC4,5-bis[2,7-bis(3-methylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cccc(-c2ccc3c4ccc(-c5cccc(C)c5)cc4n(-c4cc(C#N)c(-c5ccccc5C(F)(F)F)cc4-n4c5cc(-c6cccc(C)c6)ccc5c5ccc(-c6cccc(C)c6)cc54)c3c2)c1
InChIInChI=1S/C66H46F3N3/c1-40-11-7-15-44(29-40)48-21-25-54-55-26-22-49(45-16-8-12-41(2)30-45)34-61(55)71(60(54)33-48)64-37-52(39-70)58(53-19-5-6-20-59(53)66(67,68)69)38-65(64)72-62-35-50(46-17-9-13-42(3)31-46)23-27-56(62)57-28-24-51(36-63(57)72)47-18-10-14-43(4)32-47/h5-38H,1-4H3
InChIKeyZUEBAKFMSMICQP-UHFFFAOYSA-N
MW938.11 g/mol
LogP18.34
Rot. Bonds7

About 4,5-bis[2,7-bis(3-methylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile

4,5-bis[2,7-bis(3-methylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137386514) has the molecular formula C66H46F3N3 and a molecular weight of 938.11 g/mol. Its IUPAC name is 4,5-bis[2,7-bis(3-methylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4,5-bis[2,7-bis(3-methylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile
PubChem CID137386514
Molecular FormulaC66H46F3N3
Molecular Weight938.11 g/mol
Exact Mass937.36
IUPAC Name4,5-bis[2,7-bis(3-methylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cccc(-c2ccc3c4ccc(-c5cccc(C)c5)cc4n(-c4cc(C#N)c(-c5ccccc5C(F)(F)F)cc4-n4c5cc(-c6cccc(C)c6)ccc5c5ccc(-c6cccc(C)c6)cc54)c3c2)c1
InChIInChI=1S/C66H46F3N3/c1-40-11-7-15-44(29-40)48-21-25-54-55-26-22-49(45-16-8-12-41(2)30-45)34-61(55)71(60(54)33-48)64-37-52(39-70)58(53-19-5-6-20-59(53)66(67,68)69)38-65(64)72-62-35-50(46-17-9-13-42(3)31-46)23-27-56(62)57-28-24-51(36-63(57)72)47-18-10-14-43(4)32-47/h5-38H,1-4H3
InChIKeyZUEBAKFMSMICQP-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

4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386399
2-(2,6-diphenylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386339
2,5-bis[2-(2-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386425
2,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,5-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 157403628
4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 147981502
4,5-bis(2,7-dimethylcarbazol-9-yl)-2-[3-(trifluoromethyl)phenyl]benzonitrile
CID 162610904
4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 137382215
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 155427496
4,5-bis[2,7-bis(2-cyanophenyl)carbazol-9-yl]-2-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 142414204
2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 137393375
3-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile
CID 155377888
3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 137381588

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[2,7-bis(3-methylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4,5-bis[2,7-bis(3-methylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile (CID 137386514) is 4,5-bis[2,7-bis(3-methylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4,5-bis[2,7-bis(3-methylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4,5-bis[2,7-bis(3-methylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile is Cc1cccc(-c2ccc3c4ccc(-c5cccc(C)c5)cc4n(-c4cc(C#N)c(-c5ccccc5C(F)(F)F)cc4-n4c5cc(-c6cccc(C)c6)ccc5c5ccc(-c6cccc(C)c6)cc54)c3c2)c1.
What is the InChIKey of 4,5-bis[2,7-bis(3-methylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is ZUEBAKFMSMICQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46F3N3/c1-40-11-7-15-44(29-40)48-21-25-54-55-26-22-49(45-16-8-12-41(2)30-45)34-61(55)71(60(54)33-48)64-37-52(39-70)58(53-19-5-6-20-59(53)66(67,68)69)38-65(64)72-62-35-50(46-17-9-13-42(3)31-46)23-27-56(62)57-28-24-51(36-63(57)72)47-18-10-14-43(4)32-47/h5-38H,1-4H3.
What are the key properties of 4,5-bis[2,7-bis(3-methylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile?
4,5-bis[2,7-bis(3-methylphenyl)carbazol-9-yl]-2-[2-(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 4,5-bis[2,7-bis(3-methylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137386514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).