39,40,41-Trioxa-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,8,19,21,31,33-hexaene | 137447-39-3

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 39,40,41-Trioxa-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,8,19,21,31,33-hexaene
• CAS: 137447-39-3
• 化学式: C₃₀H₄₈N₈O₃
• 分子量: 568.763
• InChiKey: WOAIYAUWISEBKP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.4
• 重原子数：
  41
• 可旋转键数：
  0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  118
• 氢给体数：
  6
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  tetrakis(acetonitrile)copper(I) perchlorate 、 39,40,41-Trioxa-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,8,19,21,31,33-hexaene 以 乙醇 、 乙腈 为溶剂， 以72%的产率得到
  参考文献：
  名称：

  Dicopper cryptates with 1,1 and 1,3 bridging ligands: spectroscopic, magnetic and electrochemical properties

  摘要：

  The furan-based hexaiminocryptand L1, N[(CH2)2N=CHRCH=N(CH2)2]3N where R = furan-2,5-diyl, has been found to act as host for dicopper(I) and mu-hydroxo-dicopper(II). The corresponding octa-aminocryptand derivative L2 accommmodated dicopper(II) with hydroxide, imidazolate or azide bridging ligands. A single-crystal X-ray analysis of [Cu2L1[BF4]2 revealed trigonal-pyramidal co-ordination for Cu(I) together with a Cu ... Cu separation of 4.2 angstrom. The mu hydroxo-dicopper(II) cryptate [Cu2L2(OH)] [CF3SO3]2 was found to have trigonal-bipyramidal geometry, with a Cu ... Cu separation of 3.9 angstrom and the Cu-OH-Cu assembly close to linear. Effective magnetic exchange arising from collinear disposition of bridge O 2p(z) and copper(II) magnetic orbitals makes the hydroxo-bridged derivatives effectively diamagnetic.

  DOI：

  10.1039/dt9940001471
• 作为产物：
  描述：

  2,5-二甲酰基呋喃 在 sodium tetrahydroborate 作用下， 以 甲醇 、 乙腈 为溶剂， 反应 48.0h， 生成 39,40,41-Trioxa-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,8,19,21,31,33-hexaene
  参考文献：
  名称：

  Brzezik; Jarosz; Jurczak, Polish Journal of Chemistry, 2006, vol. 80, # 11, p. 1825 - 1829

  摘要：

  DOI：

文献信息

• Modulation of the CO₂ fixation in dinickel azacryptands
  作者：F. Möller、L. Castañeda-Losada、J. R. C. Junqueira、R. G. Miller、M. L. Reback、B. Mallick、M. van Gastel、U.-P. Apfel

  DOI：10.1039/c6dt04527h

  日期：——

  Different linker molecules within the dinickel azacryptand moiety show strong influence towards their CO₂ coordination behaviour.

  在二核氮杂环戊醚分子中，不同的连接分子对其CO₂配位行为产生强烈影响。
• Cascade complexation: a single cyano bridge links a pair of Cu(ii) cations
  作者：Andrew D. Bond、Sofia Derossi、Charles J. Harding、Eric J. L. McInnes、Vickie McKee、Christine J. McKenzie、Jane Nelson、Joanna Wolowska

  DOI：10.1039/b504916d

  日期：——

  A series of structurally characterised μ-cyanodicopper(II) cryptates shows moderately strong antiferromagnetic interaction in the range −2J = 150–200 cm−1, at the high end of the observed range for such assemblies. The lowest magnetic exchange coupling parameter is displayed where there is slight bending of the M–CN–M assembly, enforced by the constraints of cryptate encapsulation. Thermally accessible triplet EPR spectra are observed with zero-field splittings of the order of 0.13–0.14 cm−1, confirming collinear ground-state dz2 orbitals for Cu(II), consistent with their trigonal-bipyramidal coordination geometries.

  一系列具有结构特征的 μ-cyanodicopper(II) 隐晶酸盐在 -2J = 150-200 cm-1 的范围内显示出中等强度的反铁磁相互作用，处于此类集合体观测范围的高端。在隐色酸酯封装的限制下，M-CN-M 组装出现轻微弯曲时，磁交换耦合参数最低。观察到的热敏三重 EPR 光谱的零场分裂为 0.13-0.14 cm-1，证实了 Cu（II）的共线基态 dz2 轨道，这与它们的三叉双锥配位几何形状一致。
• Towards promising oxoanion extractants: azacages and open-chain counterparts
  作者：David Farrell、Karsten Gloe、Kerstin Gloe、Gudrun Goretzki、Vickie McKee、Jane Nelson、Mark Nieuwenhuyzen、Ibolya Pál、Holger Stephan、Raewyn M. Town、Kathrin Wichmann

  DOI：10.1039/b210289g

  日期：——

  The efficiency of a series of amino-azacryptands for encapsulation and extraction of the oxoanions pertechnetate and perrhenate from aqueous solution is investigated and compared with that of their open-chain counterparts. The aqueous formation constants for oxoanion association with the cryptands were determined by pH potentiometry and/or NMR, and X-ray analysis of single crystals provides evidence for encapsulation. The extractabilities could not be explained solely on the basis of ligand lipophilicity; the level of protonation also plays an important role.

  研究了一系列氨基偶氮隐含物从水溶液中封装和萃取过硫酸盐和过铼酸盐氧阴离子的效率，并将其与开链对应物的效率进行了比较。通过 pH 电位法和/或核磁共振法测定了氧阴离子与隐晶质结合的水形成常数，单晶体的 X 射线分析提供了封装的证据。萃取能力不能仅根据配体的亲油性来解释，质子化水平也起着重要作用。
• Halide ion inclusion into a dicopper(II) bistren cryptate containing ‘active’ 2,5-dimethylfuran spacers: The origin of the bright yellow colour
  作者：Valeria Amendola、Greta Bergamaschi、Massimo Boiocchi、Luigi Fabbrizzi、Antonio Poggi、Michele Zema

  DOI：10.1016/j.ica.2008.03.049

  日期：2008.10

  The inclusion of halide ions into a dicopper(II) bistren cryptate complex containing 2,5-dimethylfuran spacers has been investigated through spectrophotometric titration experiments in MeCN solution. X-ray diffraction studies on the 1: 1 chloride inclusion complex have shown that the encapsulated halide ion and the furan oxygen atoms lie at an interacting distance. Such an interaction perturbs the energy of the halide-to-copper(II) charge transfer transition, which is shifted to the visible region. As a consequence, an intense yellow colour develops on halide inclusion. Such a colour change is not observed on chloride or bromide inclusion into the dicopper(II) bistren cryptate containing spacers which are not capable to interact with the encapsulated halide and do not perturb the charge transfer transition, e. g. 1,3-xylyl fragments. (C) 2008 Elsevier B.V. All rights reserved.
• Halide-Ion Encapsulation by a Flexible Dicopper(II) Bis-Tren Cryptate
  作者：Valeria Amendola、Emanuela Bastianello、Luigi Fabbrizzi、Carlo Mangano、Piersandro Pallavicini、Angelo Perotti、Anna Manotti Lanfredi、Franco Ugozzoli

  DOI：10.1002/1521-3773(20000818)39:16<2917::aid-anie2917>3.0.co;2-0

  日期：2000.8.18