3-[(E)-2-[6-(Cyclopropylamino)Purine-1,3,7-Triium-9-Yl]Vinyl]-4-Methyl-N-[3-(5-Methyl-4H-Imidazol-1-Ium-4-Id-3-Yl)-5-(Trifluoromethyl)Phenyl]Benzamide

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Properties Simple | Detailed

Formula C29H25F3N8O
IUPAC Name 3-[(e)-2-[6-(cyclopropylamino)purine-1,3,7-triium-9-yl]vinyl]-4-methyl-n-[3-(5-methyl-4h-imidazol-1-ium-4-id-3-yl)-5-(trifluoromethyl)phenyl]benzamide
Molecular Mass 558.557 g·mol−1
Heat of Formation -99.4 ± 16.7 kJ·mol−1
Dipole Moment 9.59 ± 1.08 D
Volume 628.53 Å 3
Surface Area 565.15 Å 2
HOMO Energy -8.92 ± 0.55 eV
LUMO Energy -1.14 ± eV
Point Group Symmetry C1
InChIKey YLKCYBYFKOAKDL-BQYQJAHWSA-O
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