(ZnC20H3N4Et8CH2)2(4-cyanopyridine)2 | 1312809-76-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (ZnC20H3N4Et8CH2)2(4-cyanopyridine)2
• CAS: 1312809-76-9
• 化学式: C₈₆H₉₈N₁₂Zn₂
• 分子量: 1430.58
• InChiKey: IAWJNSXBOWMEEZ-BOBISKJISA-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：

  4-氰基吡啶 、 5,5'-(ethane-1,2-diyl)bis(2,3,7,8,12,13,17,18-octaethylporphyrinatozinc) 以 二氯甲烷 为溶剂， 以58%的产率得到(ZnC20H3N4Et8CH2)2(4-cyanopyridine)2
  参考文献：
  名称：

  Syn–anti conformational switching: Synthesis and X-ray structures of tweezer and anti form in a zinc porphyrin dimer induced by axial ligands

  摘要：

  Stepwise addition of 1,2-diaminobenzene to a Zn-1,2-bis(meso-octaethylporphyrinyl)ethane produces both tweezer and anti-form of the complex depending on the concentration of the axial ligand which exhibit two major equilibrium steps (with two step-wise binding constants): first, guest ligation leading to the formation of 1:1 host-guest tweezer structure (K-1) and, second, guest molecule ligation (K-2) forming 1:2 host-guest anti species and the corresponding binding constants are 1.82 x 10(3) M-1 and 1.34 x 10(2) M-1, respectively. However, when guest like 1,4-diaminobenzene and 4-CN-pyridine are used, the ligand geometry prevents its entry into interporphyrin cavity to form a tweezer structure, thus producing only the 1:2 anti complex. Single crystal X-ray structures of both tweezer and anti form produced in a single Zn-bisporphyrin are reported here for the first time. The nonbonding Zn center dot center dot center dot Zn distance within a molecule is 5.55 and 10.01 angstrom in tweezer and anti form, respectively. Although the average Zn-N (por) distances are comparable for both the forms, the Zn-N (1,2-diaminobenzene/4-CN-pyridine) distances and the displacement of Zn from the mean porphyrin planes are larger in tweezer compared to anti conformation. (C) 2011 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2011.01.101