2,5-Anhydro-1,3,4-Trideoxy-2-(2,4-Difluorophenyl)-6-O-{4-[4-(4-{1-[(2S,3S)-2-Hydroxy-3-Pentanyl]-5-Oxo-1,5-Dihydro-4H-1,2,4-Triazol-4-Yl}Phenyl)-1-Piperazinyl]Phenyl}-1-(1H-1,2,4-Triazol-1-Yl)-D-Erythro-Hexitol

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Properties Simple | Detailed

Formula C37H42F2N8O4
IUPAC Name 4-[4-[4-[4-[[(2s,5s)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2s,3s)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
Molecular Mass 700.777 g·mol−1
Heat of Formation -435.6 ± 16.7 kJ·mol−1
Dipole Moment 7.10 ± 1.08 D
Volume 822.78 Å 3
Surface Area 669.35 Å 2
HOMO Energy -8.36 ± 0.55 eV
LUMO Energy 2.52 ± eV
Point Group Symmetry C1
InChIKey IEAWASLYDSYMSP-OLBKAPGZSA-N
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