16,20,34,38-Tetraoxa-25,29-dithia-50,51-diazaheptacyclo[37.2.2.212,15.221,24.230,33.12,6.17,11]henpentaconta-1(41),2(51),3,5,7,9,11(50),12(49),13,15(48),21(47),22,24(46),30,32,39,42,44-octadecaene | 929197-25-1

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 16,20,34,38-Tetraoxa-25,29-dithia-50,51-diazaheptacyclo[37.2.2.212,15.221,24.230,33.12,6.17,11]henpentaconta-1(41),2(51),3,5,7,9,11(50),12(49),13,15(48),21(47),22,24(46),30,32,39,42,44-octadecaene
• CAS: 929197-25-1
• 化学式: C₄₃H₄₀N₂O₄S₂
• 分子量: 712.934
• InChiKey: ORWGSJLYKCEZPY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.9
• 重原子数：
  51
• 可旋转键数：
  0
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  113
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  六氟磷酸钾 、 [Ru(phen)₂(CH₃CN)₂](PF₆)₂ 、 16,20,34,38-Tetraoxa-25,29-dithia-50,51-diazaheptacyclo[37.2.2.212,15.221,24.230,33.12,6.17,11]henpentaconta-1(41),2(51),3,5,7,9,11(50),12(49),13,15(48),21(47),22,24(46),30,32,39,42,44-octadecaene 以 乙二醇 为溶剂， 以91%的产率得到
  参考文献：
  名称：

  Ru(phen)2(bis-thioether)2+ complexes: Synthesis and photosubstitution reactions

  摘要：

  Three new ruthenium(II) complexes which contain two 1, 10-phenanthroline units and a third bis-thioether chelate have been prepared and characterized. For two complexes, the X-ray structure shows a perfect fit between the two phen ligands and the bis-thioethers, with almost perfect C-2 symmetry for the Ru(phen)2 unit and the S-containing ligand. This geometrical complementarity is also reflected by pi-pi stacking between the phen nuclei and the S-borne phenyl rings. In relatively harsher preparation conditions a ruthenium complex composed of one phenanthroline and two bis-thioethers is formed as a result of a scrambling reaction. When a bis-thioether chelate incorporated in a macrocycle also including a 6,6'-disubstituted-2,2'-bipyridine unit is used, H-1 NMR study shows that an exo S-bonded ruthenium(II) complex is obtained. In presence of chloride anions a photosubstitution reaction of the bis-thioether chelate takes place selectively and efficiently. (c) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2006.06.028