61,64-Dibutyltridecacyclo[46.6.6.223,26.18,12.137,41.04,9.011,16.019,24.033,38.040,45.049,54.055,60.030,62]tetrahexaconta-1(54),4,6,8(64),9,11(16),12,14,19,21,23(63),24,26(62),27,29,33(38),34,36,39,41(61),42,44,48,50,52,55,57,59-octacosaen-2,17,31,46-tetrayne | 1006691-88-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 61,64-Dibutyltridecacyclo[46.6.6.223,26.18,12.137,41.04,9.011,16.019,24.033,38.040,45.049,54.055,60.030,62]tetrahexaconta-1(54),4,6,8(64),9,11(16),12,14,19,21,23(63),24,26(62),27,29,33(38),34,36,39,41(61),42,44,48,50,52,55,57,59-octacosaen-2,17,31,46-tetrayne
• CAS: 1006691-88-8
• 化学式: C₇₂H₄₈
• 分子量: 913.173
• InChiKey: PRUAHEYNXLDCOH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  21.8
• 重原子数：
  72
• 可旋转键数：
  6
• 环数：
  16.0
• sp3杂化的碳原子比例：
  0.11
• 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：

  61,64-Dibutyltridecacyclo[46.6.6.223,26.18,12.137,41.04,9.011,16.019,24.033,38.040,45.049,54.055,60.030,62]tetrahexaconta-1(54),4,6,8(64),9,11(16),12,14,19,21,23(63),24,26(62),27,29,33(38),34,36,39,41(61),42,44,48,50,52,55,57,59-octacosaen-2,17,31,46-tetrayne 在 Daicel CHIRALPAK IA 作用下， 以 正己烷 、 仲丁醇 为溶剂， 生成 59,60-Dibutyl-21,26-ditert-butyldodecacyclo[44.6.6.18,12.135,39.04,9.011,16.019,24.023,28.031,36.038,43.047,52.053,58]hexaconta-1(52),4,6,8(60),9,11(16),12,14,19,21,23(28),24,26,31(36),32,34,37,39(59),40,42,46,48,50,53,55,57-hexacosaen-2,17,29,44-tetrayne 、 59,60-Dibutyl-21,26-ditert-butyldodecacyclo[44.6.6.18,12.135,39.04,9.011,16.019,24.023,28.031,36.038,43.047,52.053,58]hexaconta-1(52),4,6,8(60),9,11(16),12,14,19,21,23(28),24,26,31(36),32,34,37,39(59),40,42,46,48,50,53,55,57-hexacosaen-2,17,29,44-tetrayne
  参考文献：
  名称：

  蒽-乙炔低聚物 XV 的化学。手性蒽-乙炔环四聚体和相关衍生物的合成、结构和动态行为以及对映异构体的拆分

  摘要：

  环状亚芳基-亚乙炔四聚体，带有一个 1,5-亚蒽单元和一个由三个亚蒽单元及其衍生物和一个 1,4-亚苯基、1,5-亚萘基或 2,6-二叔丁基组成的痉挛部分- ...

  DOI：

  10.1246/bcsj.20090270