4,13-Dichloro-8,17,19,21-tetramethyl-3,5,12,14-tetrathia-4,13-diarsatricyclo[14.2.2.27,10]docosa-1(18),7,9,16,19,21-hexaene | 1219704-45-6

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: 4,13-Dichloro-8,17,19,21-tetramethyl-3,5,12,14-tetrathia-4,13-diarsatricyclo[14.2.2.27,10]docosa-1(18),7,9,16,19,21-hexaene
• CAS: 1219704-45-6
• 化学式: C₂₀H₂₄As₂Cl₂S₄
• 分子量: 613.424
• InChiKey: VRZKEFANPYWKOM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.01
• 重原子数：
  28
• 可旋转键数：
  0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  101
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  [2,5-二甲基-4-(硫烷基甲基)苯基]甲硫醇 在 三氯化砷 作用下， 以 氯仿 为溶剂， 生成 4,13-Dichloro-8,17,19,21-tetramethyl-3,5,12,14-tetrathia-4,13-diarsatricyclo[14.2.2.27,10]docosa-1(18),7,9,16,19,21-hexaene
  参考文献：
  名称：

  A Surprising “Folded-In” Conformation of a Self-Assembled Arsenic-Thiolate Macrocycle

  摘要：

  The synthesis and crystal structures of two new macrocyclic compounds, As(2)(L(2,5))(2)Cl(2) and As(2)(L(2,3))(2)Cl(2), are described, where L(2,3) and L(2,5) are dithiolate ligands. For each compound, several diastereomeric isomers are possible (anti-"aligned", syn-"aligned", anti-"unaligned", syn-"unaligned"), as shown by density functional theory (DFT) calculations, but only one is crystallized out of solution. For As(2)(L(2,5))(2)Cl(2), only the anti-aligned isomer crystallizes, as expected based on steric arguments and backed up by DFT calculations. Surprisingly, for As(2)(L(2,3))(2)Cl(2), an anti isomer crystallizes in which one As-Cl unit has folded into the macrocyclic cavity. While this goes against steric arguments and DFT calculations, this conformation best fills the space within the cavity, avoiding the entropic cost of a large void.

  DOI：

  10.1021/cg901552f