5,6-Dimethyldotriacontacyclo[10.9.9.923,28.818,30.625,27.520,22.49,13.18,26.110,29.03,8.03,24.136,45.011,62.014,32.015,34.016,37.017,61.019,63.021,64.031,40.033,42.035,44.038,59.039,55.041,50.043,51.046,52.047,57.048,53.049,54.056,60.058,65]pentahexaconta-1(21),5,9(64),10(39),11,13(61),14(32),15,17,19,22,24,26(55),27(49),28,30,33(42),34,36,38(59),40,43,45(65),46(52),47,50,53,56(60),57,62-triacontaene-2-carbonitrile | 1224725-80-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• 英文名称: 5,6-Dimethyldotriacontacyclo[10.9.9.923,28.818,30.625,27.520,22.49,13.18,26.110,29.03,8.03,24.136,45.011,62.014,32.015,34.016,37.017,61.019,63.021,64.031,40.033,42.035,44.038,59.039,55.041,50.043,51.046,52.047,57.048,53.049,54.056,60.058,65]pentahexaconta-1(21),5,9(64),10(39),11,13(61),14(32),15,17,19,22,24,26(55),27(49),28,30,33(42),34,36,38(59),40,43,45(65),46(52),47,50,53,56(60),57,62-triacontaene-2-carbonitrile
• CAS: 1224725-80-7
• 化学式: C₆₈H₁₁N
• 分子量: 841.842
• InChiKey: DABBAKQYIKOIKL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  16
• 重原子数：
  69
• 可旋转键数：
  0
• 环数：
  32.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  23.8
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  、 2,3-二甲基-1,3-丁二烯 以 甲苯 为溶剂， 反应 0.82h， 生成 5,6-Dimethyldotriacontacyclo[10.9.9.923,28.818,30.625,27.520,22.49,13.18,26.110,29.03,8.03,24.136,45.011,62.014,32.015,34.016,37.017,61.019,63.021,64.031,40.033,42.035,44.038,59.039,55.041,50.043,51.046,52.047,57.048,53.049,54.056,60.058,65]pentahexaconta-1(21),5,9(64),10(39),11,13(61),14(32),15,17,19,22,24,26(55),27(49),28,30,33(42),34,36,38(59),40,43,45(65),46(52),47,50,53,56(60),57,62-triacontaene-2-carbonitrile
  参考文献：
  名称：

  动力学和区域选择性在fulleroids的Diels-Alder反应与亚甲基富勒烯和C 60 †

  摘要：

  从富勒烯与重氮烷的1,3-偶极环加成反应获得的富勒烯具有[5,6]-开放的亚甲基桥和两个高度扭曲的桥头双键。这 [高，低与[6,6]封闭的相比，发现]-和[H，CN]取代的富勒化合物显示出显着增强的和区域选择性的Diels–Alder添加 甲基富勒烯和C 60与2,3-二甲基-1,3-丁二烯，但减少且非区域选择性加成 环戊二烯。1：1加合物的NMR分析和量子计算表明，高反应性和区域选择性加成是由于桥头双键处的π轨道未对准。

  DOI：

  10.1039/b918005b

文献信息

• Kinetics and regioselectivity in the Diels–Alder reaction of fulleroids vs. methanofullerene and C60
  作者：Naohiko Ikuma、Yasunori Susami、Takumi Oshima

  DOI：10.1039/b918005b

  日期：——

  from the 1,3-dipolar cycloaddition of fullerene with a diazoalkane, have a [5,6]-open methylene bridge and two highly twisted bridgehead double bonds. The [H,H]- and [H,CN]-substituted fulleroids were found to display significantly enhanced and regioselective Diels–Alder addition as compared with the [6,6] closed methanofullerene and C60 with 2,3-dimethyl-1,3-butadiene, but reduced and nonregioselective

  从富勒烯与重氮烷的1,3-偶极环加成反应获得的富勒烯具有[5,6]-开放的亚甲基桥和两个高度扭曲的桥头双键。这 [高，低与[6,6]封闭的相比，发现]-和[H，CN]取代的富勒化合物显示出显着增强的和区域选择性的Diels–Alder添加 甲基富勒烯和C 60与2,3-二甲基-1,3-丁二烯，但减少且非区域选择性加成 环戊二烯。1：1加合物的NMR分析和量子计算表明，高反应性和区域选择性加成是由于桥头双键处的π轨道未对准。