6,20-bis(2-methoxybenzyl)-3,6,9,17,20,23,29,30-octaazatricyclo[23.3.1.111.15]triaconta-1(29),11,13,15(30),25,27-hexaene | 1042664-37-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 6,20-bis(2-methoxybenzyl)-3,6,9,17,20,23,29,30-octaazatricyclo[23.3.1.111.15]triaconta-1(29),11,13,15(30),25,27-hexaene
• 英文别名: 6,20-Bis[(2-methoxyphenyl)methyl]-3,6,9,17,20,23,29,30-octazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaene
• CAS: 1042664-37-8
• 化学式: C₃₈H₅₂N₈O₂
• 分子量: 652.883
• InChiKey: KOVUWYVWRDVCNJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  48
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  98.8
• 氢给体数：
  4
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  6,20-bis(2-methoxybenzyl)-3,6,9,17,20,23,29,30-octaazatricyclo[23.3.1.111.15]triaconta-1(29),11,13,15(30),25,27-hexaene 、 sodium perchlorate 、 manganese (II) acetate tetrahydrate 以 甲醇 为溶剂， 以84%的产率得到[Mn(6,20-bis(2-methoxybenzyl)-3,6,9,17,20,23,29,30-octaazatricyclo[23.3.1.111.15]triaconta-1(29),11,13,15(30),25,27-hexaene)](ClO4)2
  参考文献：
  名称：

  Synthesis and characterization of mononuclear and dinuclear Mn complexes with N,N′-disubstituted octaaza macrocycle

  摘要：

  A new 24-membered octaaza macrocyclic ligand (L) containing two methoxybenzyl pendant arms has been synthesized. While its complexation with MnCl(2) in the presence of perchlorate anion yielded a mononuclear complex, [MnL](ClO(4))(2), a similar reaction in the absence of perchlorate anion led to an endocyclic dinuclear complex, [Mn(2)LCl(4)]. In [MnL](ClO(4))(2), the Mn(II) ion was tightly surrounded by the N8-macrocyclic ligand to form a distorted bicapped octahedral geometry. In [Mn(2)LCl(4)], the endomacrocyclic bound two manganese ions are bridged via two chloro ligands to form a bis-(mu-chloro) Mn(2)Cl(2) diamond core. Each Mn(II) ion in the dinuclear complex is additionally ligated with a diaminomethyl pyridinyl nitrogen donor atom of the ligand and a terminal chloride, which leads to a distorted octahedral geometry of the N(3)Cl(3) donor set. An EPR study of [MnL](ClO(4))(2) in DMSO or DMF showed an unprecedented Mn(II) EPR signal spreading from similar to 100 G over similar to 7000 G with (55)Mn nuclear hyperfine structures at 600-1800 G. For [Mn(2)LCl(4)], a typical high-spin Mn(II) signal was observed near g = similar to 2 with an average (55)Mn nuclear hyperfine coupling constant of 91 G and small ZFS. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2008.03.021