[Cu2(1,4,7,16,19,22-hexaaza-10,13,25,28-tetraoxacyclotriacontane)(NCS)4] | 170958-01-7

• 分子结构分类: 有机化合物
• 英文名称: [Cu2(1,4,7,16,19,22-hexaaza-10,13,25,28-tetraoxacyclotriacontane)(NCS)4]
• 英文别名: dicopper;1,4,16,19-tetraoxa-7,10,13,22,25,28-hexazacyclotriacontane;tetraisothiocyanate
• CAS: 170958-01-7
• 化学式: C₂₄H₄₆Cu₂N₁₀O₄S₄
• 分子量: 794.05
• InChiKey: ARSIPFLQVJJWMI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  copper(II) perchlorate hexahydrate 、 potassium thioacyanate 、 1,13-二氧杂-4,7,10,16,19,22-六氮杂环二十四烷 以 甲醇 、 正丁醇 为溶剂， 以78%的产率得到[Cu2(1,4,7,16,19,22-hexaaza-10,13,25,28-tetraoxacyclotriacontane)(NCS)4]
  参考文献：
  名称：

  Synthesis and Ligational Properties of Two New Binucleating Oxa-Aza Macrocyclic Receptors

  摘要：

  Synthesis and characterization of the two new macrocyclic ligands 1,4,7,16,19,22-hexaza-10,13,25,28-tetraoxacyclotriacontane (L1) and 1,4,7,16,19,22,25-heptaza-10,13,28,31-tetraoxacyclotritriacontane (L2) are reported. Both of them contain two polyamine units separated by two eight-atom dioxa bridges. The basicity constants and the formation constants of their complexes with Cu(II) and Zn(II) have been determined by potentiometric measurements in aqueous solution (298.1 K, I = 0.15 mol dm(-3)). Both L1 and L2 form mono- and dinuclear complexes in aqueous solution. In the [ML1](2+) and [ML2](2+) (M = Zn2+ or Cu2+) complexes, the metal ion is coordinated by only one polyamine moiety. The binuclear complexes show a marked tendency to form mono- and dihydroxo species in aqueous solution. The high values of the constants for the addition of the first hydroxide group to the dinuclear species suggest that in the [M(2)L1(OH)](3+) and [M(2)L2(OH)](3+) species the OH- group bridges the two metal centers. This thermodynamic result is confirmed by the crystal structure of the [Zn(2)L1(mu-OH)](ClO4)(3) . 0.5EtOH compound (a) (space group Pbca, a = 14.289(4) Angstrom, b = 15.617(6) Angstrom, c 33.862(8) Angstrom, V = 7556(4), Z = 8, R = 0.0612, wR(2) = 0.1780) which shows the hydroxide ion bridging the two Zn(II) cations (Zn ... Zn distance 3.5 A). In the crystal structure of [Cu(2)L1(NCS)(4)] (b) (space group P2(1)/a, a 8.550(6) Angstrom, b = 17.854(6) Angstrom, c 12.090(3) Angstrom, beta = 102.23(4)degrees V = 1804(2), Z = 2, R = 0.0520, wR(2) = 0.1618) each metal ion is coordinated by one triamine unit and by two isothiocyanate ions in a distorted square pyramidal arrangement. Finally, in the crystal structure of [Cu(2)L1(NCS)(4)] Na2S2 (c) (space group P-21/a, a = 8.492(3) Angstrom, b = 17.740(4) Angstrom, c = 13.016(3) Angstrom, beta = 94.54(3)degrees, V = 1954.7(9), Z = 2, R = 0.1101, wR(2) = 0.3105) the two metal ions exhibit a coordination environment almost equal. to that found for (b), but the [Cu(2)L1(NCS)(4)] units are joined by NCS---Na+---(S-S)(2-) ---Na+ interactions giving rise to a tridimensional polymeric structure.

  DOI：

  10.1021/ic00126a036