14,37-Dihexoxy-6,45,54,57-tetrazatridecacyclo[42.2.2.24,7.28,11.217,20.221,24.227,30.231,34.240,43.112,16.135,39.05,46.055,56]tetrahexaconta-1(46),2,4,6,8(62),9,11(61),12(60),13,15,17(59),18,20(58),21(57),22,24(56),25,27(55),28,30(54),31,33,35,37,39(51),40,42,44,47,49,52,63-dotriacontaene | 1354898-35-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 菲咯啉
• 英文名称: 14,37-Dihexoxy-6,45,54,57-tetrazatridecacyclo[42.2.2.24,7.28,11.217,20.221,24.227,30.231,34.240,43.112,16.135,39.05,46.055,56]tetrahexaconta-1(46),2,4,6,8(62),9,11(61),12(60),13,15,17(59),18,20(58),21(57),22,24(56),25,27(55),28,30(54),31,33,35,37,39(51),40,42,44,47,49,52,63-dotriacontaene
• 英文别名: 14,37-dihexoxy-6,45,54,57-tetrazatridecacyclo[42.2.2.24,7.28,11.217,20.221,24.227,30.231,34.240,43.112,16.135,39.05,46.055,56]tetrahexaconta-1(46),2,4,6,8(62),9,11(61),12(60),13,15,17(59),18,20(58),21(57),22,24(56),25,27(55),28,30(54),31,33,35,37,39(51),40,42,44,47,49,52,63-dotriacontaene
• CAS: 1354898-35-3
• 化学式: C₇₂H₆₀N₄O₂
• 分子量: 1013.29
• InChiKey: IEMFKHIEASAHIU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  18.8
• 重原子数：
  78
• 可旋转键数：
  12
• 环数：
  19.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  70
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  、 14,37-Dihexoxy-6,45,54,57-tetrazatridecacyclo[42.2.2.24,7.28,11.217,20.221,24.227,30.231,34.240,43.112,16.135,39.05,46.055,56]tetrahexaconta-1(46),2,4,6,8(62),9,11(61),12(60),13,15,17(59),18,20(58),21(57),22,24(56),25,27(55),28,30(54),31,33,35,37,39(51),40,42,44,47,49,52,63-dotriacontaene 以 氘代氯仿 、 氘代乙腈 为溶剂， 生成
  参考文献：
  名称：

  Heterodinuclear Metal Arrangement in a Flat Macrocycle with Two Chemically- Equivalent Metal Chelating Sites

  摘要：

  A phenanthroline-based macrocycle 1 has been newly developed which has two chemically equivalent metal chelating sites within the spatially restricted cavity for dinuclear metal arrangement. The macrocycle 1 reacts with Zn(CF3CO2)(2) or ZnCl2 to form homodinuclear Zn(II)-complexes. A single-crystal X-ray structural analysis of the resulting Zn(2)1(CF3CO2)(4) determined the complex structure in which two Zn(II) ions are bound by two phenanthroline sites and two CF3CO2- ions bind to each Zn(II) ion in a tetrahedral geometry. Similarly, a homodinuclear Cu(I)-macrocycle was formed from 1 and Cu(CH3CN)(4)BF4. Notably, from 1 and an equimolar mixture of Cu(CH3CN)(4)BF4 and Zn(CF3CO2)(2), a heterodinudear Cu(I)-Zn(II)-macrocycle was exclusively formed in high yield (>90%) because of the relatively low stability of the dinuclear Cu(I)-macrocycle. A heterodinuclear Ag(I) Zn(II)-macrocycle was similarly formed with fairly high selectivity from a mixture of Ag(I) and Zn(II) ions. Such selective heterodinuclear metal arrangement was not observed with other combinations of M-Zn(II) (M = Li(I), Mg(II), Pd(II), Hg(II), La(III), and Tb(III)).

  DOI：

  10.1021/ic201803c

文献信息

• Heterodinuclear Metal Arrangement in a Flat Macrocycle with Two Chemically- Equivalent Metal Chelating Sites
  作者：Masumi Kuritani、Shohei Tashiro、Mitsuhiko Shionoya

  DOI：10.1021/ic201803c

  日期：2012.2.6

  A phenanthroline-based macrocycle 1 has been newly developed which has two chemically equivalent metal chelating sites within the spatially restricted cavity for dinuclear metal arrangement. The macrocycle 1 reacts with Zn(CF3CO2)(2) or ZnCl2 to form homodinuclear Zn(II)-complexes. A single-crystal X-ray structural analysis of the resulting Zn(2)1(CF3CO2)(4) determined the complex structure in which two Zn(II) ions are bound by two phenanthroline sites and two CF3CO2- ions bind to each Zn(II) ion in a tetrahedral geometry. Similarly, a homodinuclear Cu(I)-macrocycle was formed from 1 and Cu(CH3CN)(4)BF4. Notably, from 1 and an equimolar mixture of Cu(CH3CN)(4)BF4 and Zn(CF3CO2)(2), a heterodinudear Cu(I)-Zn(II)-macrocycle was exclusively formed in high yield (>90%) because of the relatively low stability of the dinuclear Cu(I)-macrocycle. A heterodinuclear Ag(I) Zn(II)-macrocycle was similarly formed with fairly high selectivity from a mixture of Ag(I) and Zn(II) ions. Such selective heterodinuclear metal arrangement was not observed with other combinations of M-Zn(II) (M = Li(I), Mg(II), Pd(II), Hg(II), La(III), and Tb(III)).