5-chloro-2-hydroxybenzaldehyde-4-triphenylmethylthiosemicarbazone | 1137267-04-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 三苯基化合物
• 英文名称: 5-chloro-2-hydroxybenzaldehyde-4-triphenylmethylthiosemicarbazone
• CAS: 1137267-04-9
• 化学式: C₂₇H₂₂ClN₃OS
• 分子量: 472.01
• InChiKey: MJORCPAFPCIPCW-UHFFFAOYSA-N

物化性质

• 沸点：
  637.5±65.0 °C(predicted)
• 密度：
  1.21±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.84
• 重原子数：
  33.0
• 可旋转键数：
  6.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.04
• 拓扑面积：
  56.65
• 氢给体数：
  3.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  甲醇 、 bis(acetylacetonato)dioxidomolybdenum(VI) 、 5-chloro-2-hydroxybenzaldehyde-4-triphenylmethylthiosemicarbazone 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 以39%的产率得到[MoO2(5-chloro-2-hydroxybenzaldehyde-4-triphenylmethylthiosemicarbazone-2H)(MeOH)]
  参考文献：
  名称：

  Molybdenum complexes with O,N,S donor ligands as models for active sites in oxotransferases and hydroxylases

  摘要：

  A series of homologous mononuclear dioxomolybdenum complexes were prepared and fully characterized with structurally related thiosemicarbazone ligands supplying a tridentate O,N,S donor set to the central metal atom. The ligands are derived from the prototype 2-hydroxybenzaldehyde-4-triphenylmethylthiosemicarbazone (H2L). Within this series the crystal structures of 11 complex compounds [MoO2(LRn)(dmf)] and [MoO2(LRn)(MeOH)] were determined showing characteristic differences in the gross structural properties of the central metal core. From the variation of substituents in this ligand library the influences of electronic ligand effects on the spectroscopic, electrochemical, and functional properties of these biomimetic model complexes for molybdenum-containing oxotransferases are reported. (C) 2008 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2008.01.026