5,5'-(4,4'-buta-1,3-diyne-1,4-diyl)bis(2,5-dimethoxy-4,1-phenylene)bis(ethyne-2,1-diyl)bis(3-tert-butylcatechol) | 1265824-61-0

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: 5,5'-(4,4'-buta-1,3-diyne-1,4-diyl)bis(2,5-dimethoxy-4,1-phenylene)bis(ethyne-2,1-diyl)bis(3-tert-butylcatechol)
• 英文别名: 3-Tert-butyl-5-[2-[4-[4-[4-[2-(3-tert-butyl-4,5-dihydroxyphenyl)ethynyl]-2,5-dimethoxyphenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]ethynyl]benzene-1,2-diol
• CAS: 1265824-61-0
• 化学式: C₄₄H₄₂O₈
• 分子量: 698.813
• InChiKey: KXACUYNBHRQUHK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.2
• 重原子数：
  52
• 可旋转键数：
  13
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  118
• 氢给体数：
  4
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  2,2'-联吡啶 、 5,5'-(4,4'-buta-1,3-diyne-1,4-diyl)bis(2,5-dimethoxy-4,1-phenylene)bis(ethyne-2,1-diyl)bis(3-tert-butylcatechol) 、 sodium perchlorate 、 水 、 cobalt(II) acetate 在 triethylamine 作用下， 以 甲醇 、 水 为溶剂， 以63%的产率得到(Co2(2,2'-bipyridine)4(5,5'-(4,4'-buta-1,3-diyne-1,4-diyl)bis(2,5-dimethoxy-4,1-phenylene)bis(ethyne-2,1-diyl)bis(3-tert-butyl-c
  参考文献：
  名称：

  Syntheses and characterization of Co(III) binuclear complexes with bis(catecholate) ligands containing an acetylene linker

  摘要：

  Three binuclear Co(III) complexes with 5,5'-(buta-1,3-diyne-1,4-diyl)bis(3-tert-butylcatechol) (L1), 5,5'-( 2,5-dimethoxy-1,4-phenylene)bis(ethyne-2,1-diyl)bis(3-tert-butyl-catechol) (L2) and 5,5'-(4,4'-(buta-1,3- diyne-1,4-diyl)bis(2,5-dimethoxy-4,1-phenylene))bis(ethyne-2,1-diyl)bis(3-tert-butyl-catechol) (L3) have been prepared. The triple bond-containing L1, L2 and L3 ligands were synthesized by a cross-coupling reaction. These complexes were characterized by elemental analyses, electrochemical measurements, H-1 NMR and UV-Vis spectra. In [Co-2(bpy)(4)(L1)](2+), electrochemical oxidation of the complexes occurs at the bridges as two closely spaced one-electron couples. UV-Vis spectra reveal that chemical oxidation of [Co-2(bpy)(4)(L1)](2+) using Ag+ occurs as a two-electron process forming [Co-2(bpy)(4)(L1(Cat,SQ))](3+) or [Co-2(bpy)(4)(L1(SQ,SQ))](4+). On the other hand, [Co-2(bpy)(4)(L2)](2+) and [Co-2(bpy)(4)(L3)](2+) exhibit different oxidation behavior under the same experimental conditions. In this report we discuss the role of the distance between the two metal atoms on the oxidative behavior of binuclear Co(III) complexes. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2010.10.007