2-(3-{[4-(4-Methoxyphenyl)-5-(4-Pyridinyl)-4H-1,2,4-Triazol-3-Yl]Sulfanyl}Propyl)-1H-Benzo[De]Isoquinoline-1,3(2H)-Dione

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Properties Simple | Detailed

Formula C29H23N5O3S
IUPAC Name 2-[3-[[4-(4-methoxyphenyl)-5-(4-pyridyl)-1-aza-4-azonia-2-azanidacyclopenta-3,5-dien-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione
Molecular Mass 521.590 g·mol−1
Heat of Formation 139.9 ± 16.7 kJ·mol−1
Dipole Moment 9.64 ± 1.08 D
Volume 589.09 Å 3
Surface Area 506.43 Å 2
HOMO Energy -8.49 ± 0.55 eV
LUMO Energy 1.31 ± eV
Point Group Symmetry C1
Synonyms
  • cbkinase1_012189
  • cbkinase1_024589
InChIKey RNUXIZKXJOGYQP-UHFFFAOYSA-N
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