B2H2(C(N(2,6-iPr2C6H3)CH)2) | 957069-58-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: B2H2(C(N(2,6-iPr2C6H3)CH)2)
• CAS: 957069-58-8
• 化学式: C₅₄H₇₄B₂N₄
• 分子量: 800.83
• InChiKey: AFWWDDKYZQKYJU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  13.14
• 重原子数：
  60.0
• 可旋转键数：
  14.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  19.72
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  1,3-bis-(2,6-diisopropylphenyl)imidazol-2-ylidene tribromoborane 在 KC₈ 作用下， 以 乙醚 为溶剂， 以12%的产率得到B2H2(C(N(2,6-iPr2C6H3)CH)2)
  参考文献：
  名称：

  A Stable Neutral Diborene Containing a BB Double Bond

  摘要：

  The syntheses and molecular structures of four compounds are reported: 1 (RBBr3), 2 (R(H)(2)B-B(H)(2)R), 3 (R(H)B=B(H)R), and 4 (RBH3) (R = :C{N(2,6-Pr-i 2C6H3)CH}(2)).These compounds were characterized by single-crystal X-ray diffraction, H-1 and B-11 NMR, and elemental analyses. Compounds 2 and 3 were prepared by the KC8 reduction of I in Et2O Compound 3 is the first structurally characterized neutral diborene (mean B=B: 1.560(18) A). The nature of the B=B double bond in 3 was delineated by DFF computations.

  DOI：

  10.1021/ja075932i

文献信息

• Synthesis and Stabilization of Neutral Compounds with Homonuclear Bonds
  申请人：Robinson Gregory H.

  公开号：US20100041895A1

  公开（公告）日：2010-02-18

  The present invention is directed to the synthesis and stabilization of neutral molecules containing homonuclear single or multiple bonds, methods of preparation, and uses thereof.

  本发明涉及合成和稳定含有同核单键或多键的中性分子，以及其制备方法和用途。