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
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InChIKey |
YLKCYBYFKOAKDL-BQYQJAHWSA-O |
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Elements |
H
C
N
O
F
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