1-{2-[(4Ar,11R,11As)-11-Methyl-9-(Trifluoromethyl)-1,3,4,4A,5,6,11,11A-Octahydro-2H-Pyrido[4,3-B]Carbazol-2-Yl]Ethyl}Cyclohexanecarboxylic Acid

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Formula C26H33F3N2O2
IUPAC Name 1-[2-[(2r,4ar,11r,11as)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,8,11,11a-octahydropyrido[4,3-b]carbazol-6-ium-5a-ylium-8-id-2-yl]ethyl]cyclohexanecarboxylate
Molecular Mass 462.548 g·mol−1
Heat of Formation -287.5 ± 16.7 kJ·mol−1
Dipole Moment 28.32 ± 1.08 D
Volume 536.85 Å 3
Surface Area 447.94 Å 2
HOMO Energy -6.40 ± 0.55 eV
LUMO Energy -5.23 ± eV
Point Group Symmetry C1
Synonyms
  • 1-[2-[(4ar,11r,11as)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]-1-cyclohexanecarboxylic acid
  • 1-[2-[(4ar,11r,11as)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
InChIKey WAOZNBXSEVIAGX-MBOZVWFJSA-N
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