9,24,40,55,70,85-Hexatert-butyl-16,17,47,48,77,78-hexamethyl-5,13,20,28,36,44,51,59,66,74,81,89-dodecazahexacosacyclo[30.30.30.27,22.238,53.268,83.02,31.04,29.06,27.012,21.014,19.033,62.035,60.037,58.043,52.045,50.063,92.065,90.067,88.073,82.075,80.011,98.026,97.042,96.057,95.072,94.087,93]octanonaconta-2,4(29),5,7,9,11(98),12,14(19),15,17,20,22(97),23,25,27,30,33,35(60),36,38,40,42(96),43,45(50),46,48,51,53(95),54,56,58,61,63,65(90),66,68,70,72(94),73,75(80),76,78,81,83(93),84,86,88,91-octatetracontaene | 1536193-27-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 英文名称: 9,24,40,55,70,85-Hexatert-butyl-16,17,47,48,77,78-hexamethyl-5,13,20,28,36,44,51,59,66,74,81,89-dodecazahexacosacyclo[30.30.30.27,22.238,53.268,83.02,31.04,29.06,27.012,21.014,19.033,62.035,60.037,58.043,52.045,50.063,92.065,90.067,88.073,82.075,80.011,98.026,97.042,96.057,95.072,94.087,93]octanonaconta-2,4(29),5,7,9,11(98),12,14(19),15,17,20,22(97),23,25,27,30,33,35(60),36,38,40,42(96),43,45(50),46,48,51,53(95),54,56,58,61,63,65(90),66,68,70,72(94),73,75(80),76,78,81,83(93),84,86,88,91-octatetracontaene
• 英文别名: 9,24,40,55,70,85-hexatert-butyl-16,17,47,48,77,78-hexamethyl-5,13,20,28,36,44,51,59,66,74,81,89-dodecazahexacosacyclo[30.30.30.27,22.238,53.268,83.02,31.04,29.06,27.012,21.014,19.033,62.035,60.037,58.043,52.045,50.063,92.065,90.067,88.073,82.075,80.011,98.026,97.042,96.057,95.072,94.087,93]octanonaconta-2,4(29),5,7,9,11(98),12,14(19),15,17,20,22(97),23,25,27,30,33,35(60),36,38,40,42(96),43,45(50),46,48,51,53(95),54,56,58,61,63,65(90),66,68,70,72(94),73,75(80),76,78,81,83(93),84,86,88,91-octatetracontaene
• CAS: 1536193-27-7
• 化学式: C₁₁₆H₉₈N₁₂
• 分子量: 1660.13
• InChiKey: OHWWPNWDCILEAM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  26.1
• 重原子数：
  128
• 可旋转键数：
  6
• 环数：
  27.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  155
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  9,16,32,39,54,61-Hexatert-butyl-5,20,28,43,50,65-hexazaicosacyclo[22.22.22.211,14.234,37.256,59.02,23.04,21.06,19.07,12.013,18.025,46.027,44.029,42.030,35.036,41.047,68.049,66.051,64.052,57.058,63]tetraheptaconta-2,4(21),5,7(12),8,10,13(18),14,16,19,22,25,27(44),28,30(35),31,33,36(41),37,39,42,45,47,49(66),50,52(57),53,55,58(63),59,61,64,67-tritriacontaene-69,70,71,72,73,74-hexone 、 4，5-二甲基-1，2-苯二胺 以 氯仿 、 溶剂黄146 为溶剂， 反应 15.0h， 以66%的产率得到9,24,40,55,70,85-Hexatert-butyl-16,17,47,48,77,78-hexamethyl-5,13,20,28,36,44,51,59,66,74,81,89-dodecazahexacosacyclo[30.30.30.27,22.238,53.268,83.02,31.04,29.06,27.012,21.014,19.033,62.035,60.037,58.043,52.045,50.063,92.065,90.067,88.073,82.075,80.011,98.026,97.042,96.057,95.072,94.087,93]octanonaconta-2,4(29),5,7,9,11(98),12,14(19),15,17,20,22(97),23,25,27,30,33,35(60),36,38,40,42(96),43,45(50),46,48,51,53(95),54,56,58,61,63,65(90),66,68,70,72(94),73,75(80),76,78,81,83(93),84,86,88,91-octatetracontaene
  参考文献：
  名称：

  Rigid π-Extended Triptycenes via a Hexaketone Precursor

  摘要：

  A high-yielding synthesis of a rigid hexaketone is presented that can be transformed into pi-extended D-3h-symmetric triptycene derivatives with high internal molecular free volumes (IMFVs). The products show excellent photophysical properties combined with high specific surface areas.

  DOI：

  10.1021/ol403383y

文献信息

• Rigid π-Extended Triptycenes via a Hexaketone Precursor
  作者：Bernd Kohl、Frank Rominger、Michael Mastalerz

  DOI：10.1021/ol403383y

  日期：2014.2.7

  A high-yielding synthesis of a rigid hexaketone is presented that can be transformed into pi-extended D-3h-symmetric triptycene derivatives with high internal molecular free volumes (IMFVs). The products show excellent photophysical properties combined with high specific surface areas.