5-Benzyl-3-[(1S)-5-[2-(2,4-Diaza-1-Azonia-3-Azanidacyclopenta-1,4-Dien-5-Yl)Phenyl]Indan-1-Yl]-2-Ethyl-Imidazo[4,5-C]Pyridin-1-Ium-3A-Id-4-One

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Properties Simple | Detailed

Formula C31H28N7O
IUPAC Name 5-benzyl-3-[(1s)-5-[2-(2,4-diaza-1-azonia-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]indan-1-yl]-2-ethyl-imidazo[4,5-c]pyridin-1-ium-3a-id-4-one
Molecular Mass 514.600 g·mol−1
Heat of Formation 549.7 ± 16.7 kJ·mol−1
Dipole Moment 6.76 ± 1.08 D
Volume 605.69 Å 3
Surface Area 481.11 Å 2
HOMO Energy -8.57 ± 0.55 eV
LUMO Energy 0.93 ± eV
Point Group Symmetry C1
InChIKey LJIYNBAHBGPQOO-HKHBYEJGSA-O
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