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

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Properties Simple | Detailed

Formula C32H28F2N3O5P
IUPAC Name [[4-[(e,2r)-2-(benzotriazol-1-ium-2-id-1-yl)-2-(4-methoxycarbonylphenyl)-5-phenyl-pent-4-enyl]phenyl]-difluoro-methyl]phosphonic acid
Molecular Mass 603.552 g·mol−1
Heat of Formation -958.1 ± 16.7 kJ·mol−1
Dipole Moment 8.42 ± 1.08 D
Volume 678.13 Å 3
Surface Area 538.86 Å 2
HOMO Energy -9.40 ± 0.55 eV
LUMO Energy -1.35 ± eV
Point Group Symmetry C1
Synonyms
  • (4-{(2s,4e)-2-(1h-1,2,3-benzotriazol-1-yl)-2-[4-(methoxycarbonyl)phenyl]-5-phenylpent-4-enyl}phenyl)(difluoro)methylphosphonic acid
  • [[4-[(e,2r)-2-(1-benzotriazolyl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
  • [[4-[(e,2r)-2-(benzotriazol-1-yl)-2-(4-carbomethoxyphenyl)-5-phenyl-pent-4-enyl]phenyl]-difluoro-methyl]phosphonic acid
  • [[4-[(e,2r)-2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)-5-phenyl-pent-4-enyl]phenyl]-difluoro-methyl]phosphonic acid
  • [[4-[(e,2r)-2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
InChIKey GWWTUJWRRCTCSI-AOCUTKQBSA-N
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