7,26,45-Trichlorohexadecacyclo[40.15.1.14,12.123,31.02,41.03,21.06,11.013,18.022,40.025,30.032,37.044,49.050,58.051,56.020,60.039,59]hexaconta-1(57),2,4(60),5,7,9,11,13,15,17,19,21,23(59),24,26,28,30,32,34,36,38,40,42(58),43,45,47,49,51,53,55-triacontaene | 1097105-40-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 英文名称: 7,26,45-Trichlorohexadecacyclo[40.15.1.14,12.123,31.02,41.03,21.06,11.013,18.022,40.025,30.032,37.044,49.050,58.051,56.020,60.039,59]hexaconta-1(57),2,4(60),5,7,9,11,13,15,17,19,21,23(59),24,26,28,30,32,34,36,38,40,42(58),43,45,47,49,51,53,55-triacontaene
• CAS: 1097105-40-2
• 化学式: C₆₀H₂₇Cl₃
• 分子量: 854.233
• InChiKey: TWBMBIPELZUNSH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  19
• 重原子数：
  63
• 可旋转键数：
  0
• 环数：
  16.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  4-chloro-6H-benzo[a]acephenanthrylen-7-one 在 对甲苯磺酸 、 丙酸 作用下， 以 邻二氯苯 为溶剂， 反应 16.0h， 生成 7,26,45-Trichlorohexadecacyclo[40.15.1.14,12.123,31.02,41.03,21.06,11.013,18.022,40.025,30.032,37.044,49.050,58.051,56.020,60.039,59]hexaconta-1(57),2,4(60),5,7,9,11,13,15,17,19,21,23(59),24,26,28,30,32,34,36,38,40,42(58),43,45,47,49,51,53,55-triacontaene
  参考文献：
  名称：

  Steps toward the synthesis of a geodesic C60H12 end cap for a C3v carbon [6,6]nanotube

  摘要：

  Several shape-persistent carbon-rich nanomolecules with diameters exceeding 1.7 nm have been prepared by the aldol trimerization of 20-carbon aromatic ketones bearing chlorine atoms at Various sites. These C60H27Cl3 and C60H24Cl6 polycyclic aromatic compounds represent attractive intermediates for the synthesis of a geodesic C60H12 end cap of a C-3v carbon [6,6]nanotube. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2008.09.087