1,2-(6'-oxa-3',9'-dithiaundecane-1',11'-diyl)-1,2-dicarba-closo-dodecaborane | 150145-08-7

• 英文名称: 1,2-(6'-oxa-3',9'-dithiaundecane-1',11'-diyl)-1,2-dicarba-closo-dodecaborane
• CAS: 150145-08-7
• 化学式: C₁₀H₂₆B₁₀OS₂
• 分子量: 334.558
• InChiKey: NSSOHKQHEHLRDA-UHFFFAOYSA-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：

  1,2-bis(2-mercaptoethyl)-1,2-dicarba-closo-dodecaborane 、 二乙二醇双对甲苯磺酸酯 在 NaOH 作用下， 以 乙醇 为溶剂， 以35%的产率得到1,2-(6'-oxa-3',9'-dithiaundecane-1',11'-diyl)-1,2-dicarba-closo-dodecaborane
  参考文献：
  名称：

  Molecular modelling of carboranes using distance restraints: the molecular dynamics simulation of appended thioether macrocycles

  摘要：

  A molecular mechanics model for o-carborane cages has been developed, using distance restraints to hold the polyhedron in position. The combination of o-carborane cage interatomic distance restraints (a modified central force field) and CHARMm parameters gives a good representation of the carborane cage geometry. Molecular dynamic simulations of macrocyclic thioethers ligated to the carbons of the carborane have been carried out. The rigid cage section seems to provide an accessible interconversion route between conformers of the macrocycle, effectively an entatic state. The new carborane 1,2-(6'-oxa-3',9'-dithiaundecane-1',11'-diyl)-1,2-dicarba-closo-dodecaborane, the four-step synthesis and crystal structure of which are presented, provided a contrasting macrocyclic appendage with thioethers indirectly linked to the o-carborane cage through ethane bridges. Molecular dynamics simulation of this molecule was also carried out.

  DOI：

  10.1039/dt9930001451