10,19,24,33,38-Pentatert-butyl-6-(10,19,24,33,38-pentatert-butyl-5-thiatridecacyclo[27.12.0.02,14.03,7.04,40.08,13.012,17.015,28.016,21.022,27.026,31.030,35.036,41]hentetraconta-1(29),2(14),3,6,8,10,12,15,17,19,21,23,25,27,30,32,34,36(41),37,39-icosaen-6-yl)-5-thiatridecacyclo[27.12.0.02,14.03,7.04,40.08,13.012,17.015,28.016,21.022,27.026,31.030,35.036,41]hentetraconta-1(29),2(14),3,6,8,10,12,15,17,19,21,23,25,27,30,32,34,36(41),37,39-icosaene | 1292779-27-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 英文名称: 10,19,24,33,38-Pentatert-butyl-6-(10,19,24,33,38-pentatert-butyl-5-thiatridecacyclo[27.12.0.02,14.03,7.04,40.08,13.012,17.015,28.016,21.022,27.026,31.030,35.036,41]hentetraconta-1(29),2(14),3,6,8,10,12,15,17,19,21,23,25,27,30,32,34,36(41),37,39-icosaen-6-yl)-5-thiatridecacyclo[27.12.0.02,14.03,7.04,40.08,13.012,17.015,28.016,21.022,27.026,31.030,35.036,41]hentetraconta-1(29),2(14),3,6,8,10,12,15,17,19,21,23,25,27,30,32,34,36(41),37,39-icosaene
• 英文别名: 10,19,24,33,38-pentatert-butyl-6-(10,19,24,33,38-pentatert-butyl-5-thiatridecacyclo[27.12.0.02,14.03,7.04,40.08,13.012,17.015,28.016,21.022,27.026,31.030,35.036,41]hentetraconta-1(29),2(14),3,6,8,10,12,15,17,19,21,23,25,27,30,32,34,36(41),37,39-icosaen-6-yl)-5-thiatridecacyclo[27.12.0.02,14.03,7.04,40.08,13.012,17.015,28.016,21.022,27.026,31.030,35.036,41]hentetraconta-1(29),2(14),3,6,8,10,12,15,17,19,21,23,25,27,30,32,34,36(41),37,39-icosaene
• CAS: 1292779-27-1
• 化学式: C₁₂₀H₁₁₀S₂
• 分子量: 1616.33
• InChiKey: DNQSJUWNQGNPRX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  41.7
• 重原子数：
  122
• 可旋转键数：
  11
• 环数：
  26.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  56.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  1-(3-thienyl)-2,3,4,5,6-penta-(4-tert-butylphenyl)benzene 在 iron(III) chloride 作用下， 以 硝基甲烷 为溶剂， 反应 5.0h， 以28%的产率得到10,19,24,33,38-Pentatert-butyl-5-thiatridecacyclo[27.12.0.02,14.03,7.04,40.08,13.012,17.015,28.016,21.022,27.026,31.030,35.036,41]hentetraconta-1(29),2(14),3,6,8,10,12,15,17,19,21,23,25,27,30,32,34,36(41),37,39-icosaene
  参考文献：
  名称：

  噻吩定向的聚芳族CC键融合：S掺杂的六苯并甲酮。

  摘要：

  为了兼具六苯并二氢呋喃（HBC）的理想电子和光化学性质以及噻吩的CC键形成能力，1-（3-噻吩基）-2,3,4,5,6-戊（4-叔丁基） -苯基）苯（1）用FeCl（3）氧化。所得产物超级芳族噻吩（2）及其5,5'-二聚体（3）是S-HBC系统，并提供了一对新的光谱比较器。

  DOI：

  10.1039/c0cc05231k

文献信息

• Thienyl directed polyaromatic C–C bond fusions: S-doped hexabenzocoronenes
  作者：Colin J. Martin、Belén Gil、Sarath D. Perera、Sylvia M. Draper

  DOI：10.1039/c0cc05231k

  日期：——

  combining the desirable electronic and photochemical properties of hexabenzocoronene (HBC) and the C-C bond forming capabilities of thiophenes, 1-(3-thienyl)-2,3,4,5,6-penta(4-tert-butyl-phenyl)benzene (1) was oxidised using FeCl(3). The resulting products, superaromatic thiophene (2) and its 5,5'-dimer (3), are S-HBC systems and provide a new pair of spectral comparators.

  为了兼具六苯并二氢呋喃（HBC）的理想电子和光化学性质以及噻吩的CC键形成能力，1-（3-噻吩基）-2,3,4,5,6-戊（4-叔丁基） -苯基）苯（1）用FeCl（3）氧化。所得产物超级芳族噻吩（2）及其5,5'-二聚体（3）是S-HBC系统，并提供了一对新的光谱比较器。