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

C66H46F3N3 — CID 137386832

IUPAC2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4)ccc2n3-c2cc(-c3ccccc3C(F)(F)F)cc(-n3c4ccc(-c5ccc(C)cc5)cc4c4cc(-c5ccc(C)cc5)ccc43)c2C#N)cc1
InChIInChI=1S/C66H46F3N3/c1-40-9-17-44(18-10-40)48-25-29-60-54(33-48)55-34-49(45-19-11-41(2)12-20-45)26-30-61(55)71(60)64-37-52(53-7-5-6-8-59(53)66(67,68)69)38-65(58(64)39-70)72-62-31-27-50(46-21-13-42(3)14-22-46)35-56(62)57-36-51(28-32-63(57)72)47-23-15-43(4)16-24-47/h5-38H,1-4H3
InChIKeyMGRSWIQPXWMMSX-UHFFFAOYSA-N
MW938.11 g/mol
LogP18.34
Rot. Bonds7

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

2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137386832) has the molecular formula C66H46F3N3 and a molecular weight of 938.11 g/mol. Its IUPAC name is 2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
PubChem CID137386832
Molecular FormulaC66H46F3N3
Molecular Weight938.11 g/mol
Exact Mass937.36
IUPAC Name2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4)ccc2n3-c2cc(-c3ccccc3C(F)(F)F)cc(-n3c4ccc(-c5ccc(C)cc5)cc4c4cc(-c5ccc(C)cc5)ccc43)c2C#N)cc1
InChIInChI=1S/C66H46F3N3/c1-40-9-17-44(18-10-40)48-25-29-60-54(33-48)55-34-49(45-19-11-41(2)12-20-45)26-30-61(55)71(60)64-37-52(53-7-5-6-8-59(53)66(67,68)69)38-65(58(64)39-70)72-62-31-27-50(46-21-13-42(3)14-22-46)35-56(62)57-36-51(28-32-63(57)72)47-23-15-43(4)16-24-47/h5-38H,1-4H3
InChIKeyMGRSWIQPXWMMSX-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

2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 153303040
2,6-bis(2,7-dimethylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;9-[3-(2,7-dimethylcarbazol-9-yl)-2-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]phenyl]-2,7-dimethylcarbazole
CID 159646569
2,6-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386835
2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386438
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 139402021
2,6-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 139402136
2,6-bis[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile;2,6-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile;4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 158283919
4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386399
2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 139402103
2-(2,6-diphenylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386339
4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]-5-(3-phenylcarbazol-9-yl)benzonitrile
CID 146519822
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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile (CID 137386832) is 2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile is Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4)ccc2n3-c2cc(-c3ccccc3C(F)(F)F)cc(-n3c4ccc(-c5ccc(C)cc5)cc4c4cc(-c5ccc(C)cc5)ccc43)c2C#N)cc1.
What is the InChIKey of 2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is MGRSWIQPXWMMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46F3N3/c1-40-9-17-44(18-10-40)48-25-29-60-54(33-48)55-34-49(45-19-11-41(2)12-20-45)26-30-61(55)71(60)64-37-52(53-7-5-6-8-59(53)66(67,68)69)38-65(58(64)39-70)72-62-31-27-50(46-21-13-42(3)14-22-46)35-56(62)57-36-51(28-32-63(57)72)47-23-15-43(4)16-24-47/h5-38H,1-4H3.
What are the key properties of 2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[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 2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137386832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).