1,4,5,6-Tetrahydro-2,7:3,6-bis(4-methyl-4-aza-1,7-dithiaheptane-1,7-diyl)-1,4,5,8-tetrathiafulvalene | 139489-63-7

• 分子结构分类: 有机化合物 - 有机硫化合物
• 英文名称: 1,4,5,6-Tetrahydro-2,7:3,6-bis(4-methyl-4-aza-1,7-dithiaheptane-1,7-diyl)-1,4,5,8-tetrathiafulvalene
• CAS: 139489-63-7
• 化学式: C₁₆H₂₂N₂S₈
• 分子量: 498.892
• InChiKey: IJXZGVUNFGLJFB-NXVVXOECSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.15
• 重原子数：
  26.0
• 可旋转键数：
  0.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  6.48
• 氢给体数：
  0.0
• 氢受体数：
  10.0

反应信息

• 作为产物：
  描述：

  5,17-Dimethyl-2,8,10,12,14,20,22,24-octathia-5,17-diazatricyclo<19.3.0.0^9,13>tetracosa-1(21),9(13)-diene-11,23-thione 在 亚磷酸三乙酯 作用下， 以 xylene 为溶剂， 反应 5.0h， 以22%的产率得到1,4,5,6-Tetrahydro-2,7:3,6-bis(4-methyl-4-aza-1,7-dithiaheptane-1,7-diyl)-1,4,5,8-tetrathiafulvalene
  参考文献：
  名称：

  Crown ether annelated tetrathiafulvalenes. 2

  摘要：

  A synthetic procedure leading to derivatives of tetrathiafulvalene (TTF) incorporating polyether chains of various lengths, some nitrogen analogs, and a 2,6-bis(methylene)pyridine analog has been developed. These compounds possess cage-type structures which were confirmed by X-ray crystallography in four cases, two of which are reported herein for the first time. Structural and electronic features of these cage molecules were correlated to oxidation potentials by the use of semiempirical methods (MNDO-PM3). An investigation of the alkali metal ion affinity using PDMS revealed that these compounds are poor ligands. Finally, in one case, protonation of the core TTF was studied by NMR.

  DOI：

  10.1021/jo00058a013

文献信息

• Becher, Jan; Hansen, Thomas K.; Joergensen, Tine, Bulletin des Societes Chimiques Belges, 1992, vol. 101, # 7, p. 555 - 568
  作者：Becher, Jan、Hansen, Thomas K.、Joergensen, Tine、Stein, Paul

  DOI：——

  日期：——