[{4-[(4E)-2-(1,3-Benzothiazol-2-Yl)-2-(1H-Benzotriazol-1-Yl)-5-Phenyl-4-Penten-1-Yl]Phenyl}(Difluoro)Methyl]Phosphonic Acid

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Properties Simple | Detailed

Formula C31H25F2N4O3PS
IUPAC Name [[4-[(e,2r)-2-(1,3-benzothiazol-2-yl)-2-(benzotriazol-1-ium-2-id-1-yl)-5-phenyl-pent-4-enyl]phenyl]-difluoro-methyl]phosphonic acid
Molecular Mass 602.591 g·mol−1
Heat of Formation -485.3 ± 16.7 kJ·mol−1
Dipole Moment 6.51 ± 1.08 D
Volume 664.79 Å 3
Surface Area 516.59 Å 2
HOMO Energy -8.81 ± 0.55 eV
LUMO Energy -1.23 ± eV
Point Group Symmetry C1
Synonyms
  • [[4-[(e,2r)-2-(1,3-benzothiazol-2-yl)-2-(1-benzotriazolyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
  • [[4-[(e,2r)-2-(1,3-benzothiazol-2-yl)-2-(benzotriazol-1-yl)-5-phenyl-pent-4-enyl]phenyl]-difluoro-methyl]phosphonic acid
  • [[4-[(e,2r)-2-(1,3-benzothiazol-2-yl)-2-(benzotriazol-1-yl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
  • p90
  • {4-[(2s,4e)-2-(1,3-benzothiazol-2-yl)-2-(1h-1,2,3-benzotriazol-1-yl)-5-phenylpent-4-enyl]phenyl}(difluoro)methylphosphonic acid
InChIKey GBLDYRVJENYQNH-AGLOJYHOSA-N
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