9,9'-((perchloro-1,4-phenylene)bis(ethyne-2,1-diyl))bis(8-ethynyl-2,3-dihydro-1H-3a,7a-ethenoindene) | 405082-14-6

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 乙烯基卤化物
• 英文名称: 9,9'-((perchloro-1,4-phenylene)bis(ethyne-2,1-diyl))bis(8-ethynyl-2,3-dihydro-1H-3a,7a-ethenoindene)
• CAS: 405082-14-6
• 化学式: C₃₆H₂₂Cl₄
• 分子量: 596.383
• InChiKey: AYQXWAPUPJKJCI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.46
• 重原子数：
  40.0
• 可旋转键数：
  0.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  9,9'-((perchloro-1,4-phenylene)bis(ethyne-2,1-diyl))bis(8-ethynyl-2,3-dihydro-1H-3a,7a-ethenoindene) 在 吡啶 、 copper diacetate 作用下， 以75%的产率得到6,7,34,35,63,64,71,72-Octachloropentadecacyclo[50.4.3.312,17.324,29.340,45.25,8.233,36.01,52.02,51.011,18.012,17.023,30.024,29.039,46.040,45]doheptaconta-2(51),5(72),6,8(71),11(18),13,15,23(30),25,27,33,35,39(46),41,43,53,55,63-octadecaen-3,9,19,21,31,37,47,49-octayne
  参考文献：
  名称：

  [12.12]Paracyclophanedodecaynes C36H8 and C36Cl8: The Smallest Paracyclophynes and Their Transformation into the Carbon Cluster Ion C36− This work was supported in part by Grants-in-Aid for Scientific Research from the Ministry of Education,Science,Sports and Culture of Japan. Y.T. is grateful to Shin-Etsu Chemical Co. for the generous gift of an organosilicon reagent.

  摘要：

  The smallest [n.n]cyclophyne known, [12.12]paracyclophanedodecaynes C36 H8 and C36 Cl8 , were generated by [2+2] cycloreversion of its precursor under photolytic and mass spectrometric conditions. The stepwise loss of chlorine atoms from the anion of the octachloro derivative C36 Cl8- produced a carbon cluster anion C36- in the gas phase.

  DOI：

  10.1002/1521-3773(20011105)40:21<4072::aid-anie4072>3.0.co;2-v
• 作为产物：
  描述：

  在 tris-(dibenzylideneacetone)dipalladium(0) copper(l) iodide 、 四丁基氟化铵 、 三乙胺 、 三苯基膦 作用下， 以 四氢呋喃 、 溶剂黄146 为溶剂， 生成 9,9'-((perchloro-1,4-phenylene)bis(ethyne-2,1-diyl))bis(8-ethynyl-2,3-dihydro-1H-3a,7a-ethenoindene)
  参考文献：
  名称：

  [12.12]Paracyclophanedodecaynes C36H8 and C36Cl8: The Smallest Paracyclophynes and Their Transformation into the Carbon Cluster Ion C36− This work was supported in part by Grants-in-Aid for Scientific Research from the Ministry of Education,Science,Sports and Culture of Japan. Y.T. is grateful to Shin-Etsu Chemical Co. for the generous gift of an organosilicon reagent.

  摘要：

  The smallest [n.n]cyclophyne known, [12.12]paracyclophanedodecaynes C36 H8 and C36 Cl8 , were generated by [2+2] cycloreversion of its precursor under photolytic and mass spectrometric conditions. The stepwise loss of chlorine atoms from the anion of the octachloro derivative C36 Cl8- produced a carbon cluster anion C36- in the gas phase.

  DOI：

  10.1002/1521-3773(20011105)40:21<4072::aid-anie4072>3.0.co;2-v