3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile

C66H45F4N3 — CID 168764759

IUPAC3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc(-c2ccc3c4ccc(-c5ccc(C)cc5)cc4n(-c4cc(C#N)cc(-n5c6cc(-c7ccc(C)cc7)ccc6c6ccc(-c7ccc(C)cc7)cc65)c4-c4c(F)cccc4C(F)(F)F)c3c2)cc1
InChIInChI=1S/C66H45F4N3/c1-39-8-16-44(17-9-39)48-24-28-52-53-29-25-49(45-18-10-40(2)11-19-45)35-59(53)72(58(52)34-48)62-32-43(38-71)33-63(65(62)64-56(66(68,69)70)6-5-7-57(64)67)73-60-36-50(46-20-12-41(3)13-21-46)26-30-54(60)55-31-27-51(37-61(55)73)47-22-14-42(4)15-23-47/h5-37H,1-4H3
InChIKeyTWDFTLIBGCCCNV-UHFFFAOYSA-N
MW956.10 g/mol
LogP18.48
Rot. Bonds7

About 3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile

3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 168764759) has the molecular formula C66H45F4N3 and a molecular weight of 956.10 g/mol. Its IUPAC name is 3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile
PubChem CID168764759
Molecular FormulaC66H45F4N3
Molecular Weight956.10 g/mol
Exact Mass955.35
IUPAC Name3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc(-c2ccc3c4ccc(-c5ccc(C)cc5)cc4n(-c4cc(C#N)cc(-n5c6cc(-c7ccc(C)cc7)ccc6c6ccc(-c7ccc(C)cc7)cc65)c4-c4c(F)cccc4C(F)(F)F)c3c2)cc1
InChIInChI=1S/C66H45F4N3/c1-39-8-16-44(17-9-39)48-24-28-52-53-29-25-49(45-18-10-40(2)11-19-45)35-59(53)72(58(52)34-48)62-32-43(38-71)33-63(65(62)64-56(66(68,69)70)6-5-7-57(64)67)73-60-36-50(46-20-12-41(3)13-21-46)26-30-54(60)55-31-27-51(37-61(55)73)47-22-14-42(4)15-23-47/h5-37H,1-4H3
InChIKeyTWDFTLIBGCCCNV-UHFFFAOYSA-N
XLogP18.48
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.10
LogP ≤ 518.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 137392780
3,5-bis[2-(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386429
3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile
CID 153484741
3,5-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 137392595
3,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137381509
4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 146519834
3-[2,6-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238220
3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153303084
3,5-bis[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 142414331
3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-propan-2-yl-6-(trifluoromethyl)phenyl]benzonitrile
CID 146520138
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
3,5-bis[2-(2-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386806

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile (CID 168764759) is 3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile is Cc1ccc(-c2ccc3c4ccc(-c5ccc(C)cc5)cc4n(-c4cc(C#N)cc(-n5c6cc(-c7ccc(C)cc7)ccc6c6ccc(-c7ccc(C)cc7)cc65)c4-c4c(F)cccc4C(F)(F)F)c3c2)cc1.
What is the InChIKey of 3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is TWDFTLIBGCCCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H45F4N3/c1-39-8-16-44(17-9-39)48-24-28-52-53-29-25-49(45-18-10-40(2)11-19-45)35-59(53)72(58(52)34-48)62-32-43(38-71)33-63(65(62)64-56(66(68,69)70)6-5-7-57(64)67)73-60-36-50(46-20-12-41(3)13-21-46)26-30-54(60)55-31-27-51(37-61(55)73)47-22-14-42(4)15-23-47/h5-37H,1-4H3.
What are the key properties of 3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile?
3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 956.10 g/mol, XLogP of 18.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 168764759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).