| 620927-32-4

• CAS: 620927-32-4
• 化学式: C₁₈H₄₀B₃₀
• 分子量: 580.846
• InChiKey: VPCFECLVDFWHHW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  1,12-dicarba-closo-dodecaborane(12) 、 1,2-bis(4-iodophenyl)-ortho-carborane 、 copper(l) chloride 在 n-C₄H₉Li 作用下， 以 吡啶 、 乙二醇二甲醚 、 正己烷 为溶剂， 以2%的产率得到
  参考文献：
  名称：

  Big macrocyclic assemblies of carboranes (big MACs): synthesis and crystal structure of a macrocyclic assembly of four carboranes containing alternate ortho- and meta-carborane icosahedra linked by para-phenylene units

  摘要：

  The macrocyclic compound, [1,2-C2B10H10-1,4-C6H4-1,7-C2B10H10-1,4-C6H4](2) (5)-a novel cyclooctaphane, was prepared by condensation of the C,C'-dicopper(l) derivative of meta-carborane with 1,2-bis(4-iodophenyl)-ortho-carborane. The X-ray crystal structure of 5.C6H6-6C(6)H(12) was determined at 150 K, revealing an extremely loose packing mode. Molecule 5 has a crystallographic C-s and local C-2r symmetry; the macrocycle adopts a butterfly (dihedral angle 143degrees) conformation with the ortho-carborane units at the wingtips and the phenylene ring planes roughly perpendicular to the wing planes. Multinuclear NMR spectra suggest that molecule 5 in solution inverts rapidly via the planar D-2h geometry, which (from ab initio HF/6-31G* calculations) is only I kcal mol(-1) higher in energy than the C-2r. one. An attempt to prepare an even larger macrocycle, comprising three para-carborane and three ortho-carborane units linked by six para-phenylene units, was unsuccessful. (C) 2003 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-328x(03)00313-9