3,9,12,18,32,38,41,47-Octaoxa-6,15,35,44-tetrathiaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene | 928312-82-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3,9,12,18,32,38,41,47-Octaoxa-6,15,35,44-tetrathiaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene
• 英文别名: 3,9,12,18,32,38,41,47-octaoxa-6,15,35,44-tetrathiaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene
• CAS: 928312-82-7
• 化学式: C₄₈H₆₀O₈S₄
• 分子量: 893.264
• InChiKey: VXLNBUUPWSVSCP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.1
• 重原子数：
  60
• 可旋转键数：
  0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  175
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  3,9,12,18,32,38,41,47-Octaoxa-6,15,35,44-tetrathiaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene 、 copper(l) iodide 、 二氯甲烷 、 乙腈 以 二氯甲烷 、 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Temperature-Dependent 3-D CuI Coordination Polymers of Calix[4]-bis-dithiacrown: Crystal-to-Crystal Transformation and Photoluminescence Change on Coordinated Solvent Removal

  摘要：

  The temperature-dependent assembly of two 3-D Cul coordination polymers containing calix[4]-bis-thiacrown with different networking motifs are reported. Upon removal of the coordinated solvent molecules the initial solvent-coordinated polymer undergoes a unique sing le-crystal-to-single-crystal transformation to the desolvated polymer. Structural characteristics observed in the solvent-coordinated and the desolvated polymers also reveal related solvato-photoluminescence "off-on" behavior.

  DOI：

  10.1021/ja8008693
• 作为产物：
  描述：

  2,2'-(1,2-乙二基双氧代)双乙硫醇 、 1,3-alternate 25,26,27,28-tetrakis(2-hydroxyethoxy)calix[4]arene tetratosylate 在 caesium carbonate 作用下， 以 四氢呋喃 为溶剂， 反应 48.0h， 以48%的产率得到3,9,12,18,32,38,41,47-Octaoxa-6,15,35,44-tetrathiaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene
  参考文献：
  名称：

  Calix[4]thiacrowns as Ditopic Hosts for Homo- and Heterobinuclear Accommodation:  First Report of a Chopsticks-Type π-Coordination

  摘要：

  Calix[4]thiacrowns with hetero-(1) and a homodonor set (L-2) were synthesized and characterized by X-ray analysis. From the reaction of L-2 with AgPF6, disilver complex [Ag-2(L-2)](PF6)(2) (1) was isolated. By comparing 1,3-alternate conformations of L-2 and 1, we found a considerable decrease of dihedral angles of two opposite aromatic rings upon complexation. This finding can be explained in terms of the "chopsticks process", which illustrates how Ag+-arene pi-coordination occurs. Heterobinuclear complexation of L-1 in solution was also observed.

  DOI：

  10.1021/ol062863o