12-(2-Cyclopenta-1,4-dien-1-ylpropan-2-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),10,13,15(20)-hexaene | 934767-59-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 芴
• 英文名称: 12-(2-Cyclopenta-1,4-dien-1-ylpropan-2-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),10,13,15(20)-hexaene
• CAS: 934767-59-6
• 化学式: C₃₇H₄₈
• 分子量: 492.788
• InChiKey: QAUJUNPQYGYOHW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.9
• 重原子数：
  37
• 可旋转键数：
  2
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  12-(2-Cyclopenta-1,4-dien-1-ylpropan-2-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),10,13,15(20)-hexaene 、 氯化锆(IV) 在 n-BuLi 作用下， 以 乙醚 为溶剂， 以58.8%的产率得到[ZrCl2(CMe2(cyclopentadienyl)(2,2,5,5,8,8,11,11-octamethyl-2,3,4,5,8,9,10,11-octahydrodibenzo[b,e]fluorenyl))
  参考文献：
  名称：

  Diffuse Diffraction from Parallel/Antiparallel Metallocene Pillars

  摘要：

  X-ray diffraction analyses of dimethyl ansa-metallocenes (CH3)(2)C(C5H4)(C29H36)M(CH3)(2) (M = Zr or Hf) have revealed diffuse diffraction bands in the 0kl and h0l single-crystal reciprocal lattice images, but not in the hk0 plane. This is consistent with metallic disorder in two dimensions and constitutes a rare example of diffuse diffraction for an organometallic compound. The metal is apparently partitioned between two sites with a 60:40 occupancy ratio. Structural interpretation of the X-ray data is consistent with a 60:40 ratio of parallel/antiparallel (+z, -z) metallocene pillars dispersed in the x-y directions. Diffuse diffractionalbeit weakeris also observed for the half-metallocene (C29H37)Mn(CO)(3), which occupies parallel/antiparallel pillars in an 80:20 ratio.

  DOI：

  10.1021/om060435g