3,7,11,19,23,27,33,34-octaazatricyclo-<27.3.1.1.^13,17>-tetratriaconta-1(32),13(14),15,17,29,31-hexaene | 133270-09-4

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 3,7,11,19,23,27,33,34-octaazatricyclo-<27.3.1.1.^13,17>-tetratriaconta-1(32),13(14),15,17,29,31-hexaene
• 英文别名: 3,7,11,19,23,27,33,34-octaazatricyclo-[27.3.1.1.^13,17]-tetratriacontane-1(32),13(14),15,17,29,31-hexaene；3,7,11,19,23,27,33,34-octaazatricyclo-[27.3.1.1(13,17)]-tetra-triacontate-1(32),13(14),15,17,29,31-hexaene；3,7,11,19,23,27,33,34-Octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene
• CAS: 133270-09-4
• 化学式: C₂₆H₄₄N₈
• 分子量: 468.689
• InChiKey: TTYNDPVEDOSGIC-UHFFFAOYSA-N

物化性质

• 沸点：
  655.4±55.0 °C(Predicted)
• 密度：
  0.969±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.6
• 重原子数：
  34
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  98
• 氢给体数：
  6
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  nickel(II) chloride hexahydrate 、 3,7,11,19,23,27,33,34-octaazatricyclo-<27.3.1.1.^13,17>-tetratriaconta-1(32),13(14),15,17,29,31-hexaene 以 水 为溶剂， 以85%的产率得到[Ni2(3,7,11,19,23,27,33,34-octaazatricyclo-[27.3.1.1.(13,17)]-tetra-triacontate-1(32),13(14),15,17,29,31-hexaene)(H2O)4]Cl4*3H2O
  参考文献：
  名称：

  二吡啶八氮杂大环金属配合物：稳定性常数，结构和模型研究

  摘要：

  合成了两个28元八氮杂大环[28] py 2 N 6和Me 2 [28] py 2 N 6。在25°C下于0.10 mol dm -3 KNO中测定N-甲基衍生物的质子化常数及其与Ni 2 +，Cu 2 +，Zn 2 +，Cd 2+和Pb 2+的配合物的稳定性常数3。Me 2 [28] py 2 N 6的高整体碱度归因于质子化的连续带电铵位点之间的排斥力较弱，这些位点被丙基链。这些研究与核磁共振， 紫外线可见EPR光谱表明存在单核和双核物种。确定了配合物[Ni 2（[28] py 2 N 6）（H 2 O）4 ] Cl 4 ·3H 2 O的单晶结构，并显示了在扭曲的八面体配位环境中的每个镍中心。镍中心位于大循环彼此之间的距离很远，为6.991（8）Å。理论上通过分子力学（MM）和分子动力学（MD）计算评估了单核络合物的形成，结果表明，这些大分子大环具有足够的灵活性来封装具有不同立体电子尺寸

  DOI：

  10.1039/b304381a
• 作为产物：
  描述：

  (2E,11E,18E,27E)-3,7,11,19,23,27,33,34-Octaaza-tricyclo[27.3.1.1^13,17]tetratriaconta-1(32),2,11,13,15,17(34),18,27,29(33),30-decaene 在 sodium tetrahydroborate 作用下， 以 乙醇 为溶剂， 以60%的产率得到3,7,11,19,23,27,33,34-octaazatricyclo-<27.3.1.1.^13,17>-tetratriaconta-1(32),13(14),15,17,29,31-hexaene
  参考文献：
  名称：

  Dhont, K. I.; Lippens, W.; Herman, G., Bulletin des Societes Chimiques Belges, 1992, vol. 101, # 12, p. 1061 - 1064

  摘要：

  DOI：

文献信息

• Preparation and structural properties of large-cavity peraza macrocycles containing pyridine, phenanthroline, or piperazine subcyclic units
  作者：Krzysztof E. Krakowiak、Jerald S. Bradshaw、Weiming Jiang、N. Kent Dalley、Geng Wu、Reed M. Izatt

  DOI：10.1021/jo00008a019

  日期：1991.4

  Ten large peraza macrocycles containing either two pyridine, two phenanthroline, or three, four, or six piperazine subcyclic groups have been prepared. Those containing pyridine or phenanthroline were prepared by reacting either 2,6-pyridinedicarbaldehyde or its dimethyl ketone analogue or 1,10-phenanthroline-2,9-dicarbaldehyde with the appropriate bisprimary amine to form the cyclic tetraSchiff base. Those macrocycles containing the piperazine units were prepared by the reaction of a crablike piperazine-containing bis(alpha-chloro amide) (formed from piperazine and 2 mol of chloroacetyl chloride) and piperazine to give tetrapiperazinoperaza-24-crown-8-tetramide, the 2:2 cyclization product, and hexapiperazinoperaza-36-crown-12-hexamide, the 3:3 cyclization product. The macrocyclic hexamide was fully reduced to form the hexapiperazino-36-crown-12 ligand. The reaction of equimolar amounts of the crablike piperazine-containing bis(alpha-chloro amide) and benzylamine gave N,N',N"-tribenzyltripiperazinoperaza-27-crown-9-hexamide. The structures of one of the diphenanthrolinoperaza-crowns and of the tetrapiperazinoperaza-24-crown-8-tetramide were determined by an X-ray crystallographic procedure. The diphenanthrolino-crowns contained water molecules as shown by their combustion analyses. These water molecules were replaced by solvent molecules as shown by two molecules of dimethylformamide in the solid-state structure of one phenanthrolino-crown. The dipyridinoperaza-crown formed a highly protonated ligand at neutral pH.
• KRAKOWIAK, KRZYSZTOF E.;BRABSHAW, JERALD S.;JIANG, WEIMING;DALLEY, KENT;W+, J. ORG. CHEM., 56,(1991) N, C. 2675-2680
  作者：KRAKOWIAK, KRZYSZTOF E.、BRABSHAW, JERALD S.、JIANG, WEIMING、DALLEY, KENT、W+

  DOI：——

  日期：——