3-(3,5-dimethylphenyl)-11,11,12,12-tetrakis(trifluoromethyl)-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaene

C25H17F12N — CID 155322046

IUPAC3-(3,5-dimethylphenyl)-11,11,12,12-tetrakis(trifluoromethyl)-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaene
SMILESCc1cc(C)cc(-c2cc3c4c(cccc4n2)CC(C(F)(F)F)(C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)C3)c1
InChIInChI=1S/C25H17F12N/c1-12-6-13(2)8-15(7-12)18-9-16-11-21(24(32,33)34,25(35,36)37)20(22(26,27)28,23(29,30)31)10-14-4-3-5-17(38-18)19(14)16/h3-9H,10-11H2,1-2H3
InChIKeyCFFWYCFZDLCWOT-UHFFFAOYSA-N
MW559.39 g/mol
LogP8.84
Rot. Bonds1

About 3-(3,5-dimethylphenyl)-11,11,12,12-tetrakis(trifluoromethyl)-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaene

3-(3,5-dimethylphenyl)-11,11,12,12-tetrakis(trifluoromethyl)-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaene (PubChem CID 155322046) has the molecular formula C25H17F12N and a molecular weight of 559.39 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-11,11,12,12-tetrakis(trifluoromethyl)-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaene.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-11,11,12,12-tetrakis(trifluoromethyl)-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaene
PubChem CID155322046
Molecular FormulaC25H17F12N
Molecular Weight559.39 g/mol
Exact Mass559.12
IUPAC Name3-(3,5-dimethylphenyl)-11,11,12,12-tetrakis(trifluoromethyl)-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaene
SMILESCc1cc(C)cc(-c2cc3c4c(cccc4n2)CC(C(F)(F)F)(C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)C3)c1
InChIInChI=1S/C25H17F12N/c1-12-6-13(2)8-15(7-12)18-9-16-11-21(24(32,33)34,25(35,36)37)20(22(26,27)28,23(29,30)31)10-14-4-3-5-17(38-18)19(14)16/h3-9H,10-11H2,1-2H3
InChIKeyCFFWYCFZDLCWOT-UHFFFAOYSA-N
XLogP8.84
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.39
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-(3,5-dimethylphenyl)-11,11,12,12-tetrakis(trifluoromethyl)-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaene with MolForge

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Related Compounds

2-(3,5-dimethylphenyl)-4,5-dimethylquinoline
CID 59348519
2-(3,5-dimethylphenyl)-4-(2-fluoro-2-methylpropyl)quinoline
CID 164787331
2-(3,5-dimethylphenyl)-7-[[1-(trifluoromethyl)cyclopentyl]methyl]quinoline
CID 167260902
[2-(3,5-dimethylphenyl)-4-phenylquinolin-5-yl]-trimethylsilane
CID 156675922
4-(3,5-dimethylphenyl)-2,6-diphenylpyridine
CID 132529641
15-(3,5-dimethylphenyl)-4-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one
CID 154625704
2-(3,5-dimethylphenyl)-5-(3,3,3-trifluoropropyl)quinoline
CID 121266831
3-(3,5-dimethylphenyl)-1-fluorobenzo[f]quinoline
CID 155620657
2,6-bis(3-methylphenyl)-4-(trifluoromethyl)pyridine
CID 163288516
4-(1-bicyclo[2.2.2]octanyl)-2-(3,5-dimethylphenyl)quinoline
CID 156655138
5-[3-(difluoromethyl)-2,4,4,4-tetrafluorobutyl]-2-(3,5-dimethylphenyl)quinoline
CID 175323095
2-(3,5-dimethylphenyl)-4-tetraphenylen-2-ylquinoline
CID 164939626

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-11,11,12,12-tetrakis(trifluoromethyl)-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaene?
The IUPAC name of 3-(3,5-dimethylphenyl)-11,11,12,12-tetrakis(trifluoromethyl)-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaene (CID 155322046) is 3-(3,5-dimethylphenyl)-11,11,12,12-tetrakis(trifluoromethyl)-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaene.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-11,11,12,12-tetrakis(trifluoromethyl)-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaene?
The canonical SMILES for 3-(3,5-dimethylphenyl)-11,11,12,12-tetrakis(trifluoromethyl)-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaene is Cc1cc(C)cc(-c2cc3c4c(cccc4n2)CC(C(F)(F)F)(C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)C3)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-11,11,12,12-tetrakis(trifluoromethyl)-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaene?
The InChIKey is CFFWYCFZDLCWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F12N/c1-12-6-13(2)8-15(7-12)18-9-16-11-21(24(32,33)34,25(35,36)37)20(22(26,27)28,23(29,30)31)10-14-4-3-5-17(38-18)19(14)16/h3-9H,10-11H2,1-2H3.
What are the key properties of 3-(3,5-dimethylphenyl)-11,11,12,12-tetrakis(trifluoromethyl)-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaene?
3-(3,5-dimethylphenyl)-11,11,12,12-tetrakis(trifluoromethyl)-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaene has a molecular weight of 559.39 g/mol, XLogP of 8.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-11,11,12,12-tetrakis(trifluoromethyl)-4-azatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaene is sourced from PubChem (CID 155322046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).