12,13,25,26-tetraaza-2,15-dithia[3.3]phenanthrolinophane

• 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: 12,13,25,26-tetraaza-2,15-dithia[3.3]phenanthrolinophane
• 英文别名: 3,16-Dithia-27,30,31,34-tetrazaheptacyclo[16.8.4.45,14.021,29.024,28.08,33.011,32]tetratriaconta-1(27),5(34),6,8(33),9,11(32),12,14(31),18(30),19,21(29),22,24(28),25-tetradecaene
• 化学式: C₂₈H₂₀N₄S₂
• 分子量: 476.626
• InChiKey: BPMIHNRUMNVRLF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  34
• 可旋转键数：
  0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  102
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2,9-bis(chloromethyl)-1,10-phenanthroline 在 sodium sulfide 作用下， 以 甲醇 、 丙酮 为溶剂， 生成 12,13,25,26-tetraaza-2,15-dithia[3.3]phenanthrolinophane
  参考文献：
  名称：

  Two Kinds of Intermolecularπ-πInteractions Controlling the Crystalline State Structure of 12,13,25,26-Tetraaza-2,15-dithia[3.3]phenanthrolinophane

  摘要：

  对二硫代菲罗啉并菲进行了结构表征。发现其晶体状态下的稳定结构与溶液状态下的稳定结构不同。芳香环的分子间面对面和边对边π-π相互作用在稳定晶体状态构象中起着重要作用。

  DOI：

  10.1246/cl.1996.603

文献信息

• 12,13,25,26-Tetraaza-2,15-dithia[3.3]phenanthrolinophane. Synthesis, conformational study and complexation reactions
  作者：Yee-Hing Lai、Lin Ma、K.F. Mok

  DOI：10.1016/0040-4020(96)00138-x

  日期：1996.3

  12,13,25,26-Tetraaza-2,15-dithia[3.3]phenanthrolinophane 7 was prepared from a cyclization reaction of 2,9-bis(bromomethyl)phenanthroline 3. The syn isomer of 7 was kinetically favoured while the anti isomer was the thermodynamically more stable product isolated. The macrocycle 7 formed 1:1 complexes, namely 10 and 11, respectively, with zinc(II) and cadmium(II) ions. A tetragonal-pyrimidal configuration is proposed for these complexes. A comparison of the H-1 NMR spectral data of 7, 10 and 11 suggests that the complexation results in a symmetrical structure through the four nitrogen donor atoms. The sulfur atoms in the bridges do not seem to coordinate strongly to the metal ions.
• Two Kinds of Intermolecular<i>π</i>-<i>π</i>Interactions Controlling the Crystalline State Structure of 12,13,25,26-Tetraaza-2,15-dithia[3.3]phenanthrolinophane
  作者：Zhen-He Wang、Takuji Hirose、Kazuhisa Hiratani、Yanyan Yang、Kazuyuki Kasuga

  DOI：10.1246/cl.1996.603

  日期：1996.8

  The structural characterization of a dithiaphenanthrolinophane was performed. The stable structure in the crystalline state was found to be different from that in solution. The intermolecular face-to-face and edge-to-face π-π interactions of the aromatic rings play important roles in stabilization of the crystalline state conformation.

  对二硫代菲罗啉并菲进行了结构表征。发现其晶体状态下的稳定结构与溶液状态下的稳定结构不同。芳香环的分子间面对面和边对边π-π相互作用在稳定晶体状态构象中起着重要作用。