38,44,45,46-Tetrafluoro-35,41-dioxa-1,9,17,25-tetrazaheptacyclo[15.15.5.59,25.13,7.111,15.119,23.127,31]hexatetraconta-3(46),4,6,11(45),12,14,19,21,23(44),27,29,31(38)-dodecaene | 340127-71-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 38,44,45,46-Tetrafluoro-35,41-dioxa-1,9,17,25-tetrazaheptacyclo[15.15.5.59,25.13,7.111,15.119,23.127,31]hexatetraconta-3(46),4,6,11(45),12,14,19,21,23(44),27,29,31(38)-dodecaene
• CAS: 340127-71-1
• 化学式: C₄₀H₄₄F₄N₄O₂
• 分子量: 688.809
• InChiKey: GAQGZHOEJJBGOD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  50
• 可旋转键数：
  0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  31.4
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  ammonium picrate 、 38,44,45,46-Tetrafluoro-35,41-dioxa-1,9,17,25-tetrazaheptacyclo[15.15.5.59,25.13,7.111,15.119,23.127,31]hexatetraconta-3(46),4,6,11(45),12,14,19,21,23(44),27,29,31(38)-dodecaene 以 氘代氯仿 、 氘代乙腈 为溶剂， 生成
  参考文献：
  名称：

  CF.M +相互作用的研究：含氟笼型化合物的碱金属配合物。

  摘要：

  通过使用具有四个氟苯单元的笼式化合物1研究CF.M（+）相互作用。1及其金属配合物的NMR（（1）H，（13）C和（19）F）光谱和X射线晶体学分析显示了相互作用的明确证据。在K（+）子集1和Cs（+）的晶体状态下观察到了较短的CF.M（+）距离（CF.K（+），2.755和2.727 A; CF.Cs（+），2.944和2.954 A）子集1。此外，CF键的长度因与金属阳离子的相互作用而延长。通过计算布朗键价，表明CF单元对阳离子结合的贡献与处于结晶态的醚氧相当或更大。在NMR（（1）H，（13）C和（19）F）光谱中观察到代表CF.M（+）相互作用的代表性光谱变化。特别是，

  DOI：

  10.1021/jo0016778
• 作为产物：
  描述：

  以 氘代氯仿 、 氘代乙腈 为溶剂， 生成 ammonium picrate 、 38,44,45,46-Tetrafluoro-35,41-dioxa-1,9,17,25-tetrazaheptacyclo[15.15.5.59,25.13,7.111,15.119,23.127,31]hexatetraconta-3(46),4,6,11(45),12,14,19,21,23(44),27,29,31(38)-dodecaene
  参考文献：
  名称：

  CF.M +相互作用的研究：含氟笼型化合物的碱金属配合物。

  摘要：

  通过使用具有四个氟苯单元的笼式化合物1研究CF.M（+）相互作用。1及其金属配合物的NMR（（1）H，（13）C和（19）F）光谱和X射线晶体学分析显示了相互作用的明确证据。在K（+）子集1和Cs（+）的晶体状态下观察到了较短的CF.M（+）距离（CF.K（+），2.755和2.727 A; CF.Cs（+），2.944和2.954 A）子集1。此外，CF键的长度因与金属阳离子的相互作用而延长。通过计算布朗键价，表明CF单元对阳离子结合的贡献与处于结晶态的醚氧相当或更大。在NMR（（1）H，（13）C和（19）F）光谱中观察到代表CF.M（+）相互作用的代表性光谱变化。特别是，

  DOI：

  10.1021/jo0016778

文献信息

• A Study of C−F···M⁺ Interaction:  Metal Complexes of Fluorine-Containing Cage Compounds
  作者：Hiroyuki Takemura、Sachiko Nakashima、Noriyoshi Kon、Mikio Yasutake、Teruo Shinmyozu、Takahiko Inazu

  DOI：10.1021/ja0043587

  日期：2001.9.1

  The C-F . . .M+ interaction was investigated by observation of the NMR spectroscopic changes and complexation studies between metal cations and the cage compounds 1 and 2 which have fluorobenzene units as donor atoms. As a result, the interaction was detected with. all of the metal cations which form. complexes with 1 and 2. The stability of the complexes of I and 2 was determined by the properties of the metal cations (ionic radii and degree of hydrolysis), not by the hard-soft nature of the cations. Crystallographic analyses of Tl+ subset of 1 and La3+ subset of 2 provided structural information (interatomic distances and bond angles), and the bond strengths, C-F . . .M+, O . . .M+, and N . . .M+, were estimated by Brown's equation based on the structural data. Short C-F . . . Tl+ (2.952-3.048 Angstrom) distances were observed in the complex Tl+ subset of 1. The C-F bond lengths in the complexes, Tl+ subset of 1 and La3+ subset of 2, are elongated compared to those of the metal-free compounds. Interestingly, no solvent molecules including water molecules were coordinated to La3+ in the La3+ subset of 2. The stabilization energy of cation-dipole interaction was calculated on the basis of the data from X-ray crystallographic analysis, and it is roughly consistent with the -DeltaH values estimated in solution. Thus, the C-F . . .M+ interaction can be expressed by the cation-dipole interaction. This result explains the fact that compound I which has fluorine atom as hard donor strongly binds soft metals such as Ag+ and Tl+. Furthermore, it was concluded that the fluorobenzene unit has a poor electron-donating ability compared to that of ether oxygen or amine nitrogen, and thus the ratio of the coordination bond in C-F . . .M+ is small. The specific and remarkable changes in the H-1, C-13, and F-19 NMR spectra were observed accompanied by the complexation between M+ and the hosts 1 and 2. These spectral features are important tools for the investigation of the C-F . . .M+ interaction. Furthermore, F . . . Tl+ spin couplings were observed at room temperature in the Tl+ subset of 1, 2 (J(F-Tl) = 2914 Hz for Tl+ subset of 1 and 4558 Hz for Tl+ subset of 2), and these are clear and definitive evidence of the interaction.
• A Study of C−F···M⁺ Interaction:  Alkali Metal Complexes of the Fluorine-Containing Cage Compound
  作者：Hiroyuki Takemura、Noriyoshi Kon、Masayuki Kotoku、Sachiko Nakashima、Kazuhiro Otsuka、Mikio Yasutake、Teruo Shinmyozu、Takahiko Inazu

  DOI：10.1021/jo0016778

  日期：2001.4.1

  The C-F.M(+) interaction was investigated by employing a cage compound 1 that has four fluorobenzene units. The NMR ((1)H, (13)C, and (19)F) spectra and X-ray crystallographic analyses of 1 and its metal complexes showed clear evidence of the interaction. Short C-F.M(+) distances (C-F.K(+), 2.755 and 2.727 A; C-F.Cs(+), 2.944 and 2.954 A) were observed in the crystalline state of K(+) subset 1 and

  通过使用具有四个氟苯单元的笼式化合物1研究CF.M（+）相互作用。1及其金属配合物的NMR（（1）H，（13）C和（19）F）光谱和X射线晶体学分析显示了相互作用的明确证据。在K（+）子集1和Cs（+）的晶体状态下观察到了较短的CF.M（+）距离（CF.K（+），2.755和2.727 A; CF.Cs（+），2.944和2.954 A）子集1。此外，CF键的长度因与金属阳离子的相互作用而延长。通过计算布朗键价，表明CF单元对阳离子结合的贡献与处于结晶态的醚氧相当或更大。在NMR（（1）H，（13）C和（19）F）光谱中观察到代表CF.M（+）相互作用的代表性光谱变化。特别是，