3,7,14,18-tetra-tert-butyl-5,16-dimesityldibenzo[hi,st]dinaphtho[3,2,1-de:3',2',1'-op]pentacene | 1240788-08-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 英文名称: 3,7,14,18-tetra-tert-butyl-5,16-dimesityldibenzo[hi,st]dinaphtho[3,2,1-de:3',2',1'-op]pentacene
• 英文别名: 7,13,26,32-Tetratert-butyl-10,29-bis(2,4,6-trimethylphenyl)undecacyclo[19.17.1.12,16.13,11.122,30.04,9.023,28.035,39.015,42.020,41.034,40]dotetraconta-1,3,5,7,9,11,13,15(42),16(41),17,19,21(39),22,24,26,28,30,32,34(40),35,37-henicosaene
• CAS: 1240788-08-2
• 化学式: C₇₆H₇₄
• 分子量: 987.424
• InChiKey: CRRGRBIIUHAAIA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  24.2
• 重原子数：
  76
• 可旋转键数：
  6
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.29
• 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：

  3,7,14,18-tetra-tert-butyl-5,16-dimesityldibenzo[hi,st]dinaphtho[3,2,1-de:3',2',1'-op]pentacene 在 2,3-二氯-5,6-二氰基-1,4-苯醌 、 scandium tris(trifluoromethanesulfonate) 作用下， 以 甲苯 为溶剂， 反应 63.0h， 以72%的产率得到2,6,11,15-tetra-tert-butyl-4,13-dimesityldianthra[1,9,8-abcd:1',9',8'-jklm]coronene
  参考文献：
  名称：

  Synthesis and Characterization of Teranthene: A Singlet Biradical Polycyclic Aromatic Hydrocarbon Having Kekulé Structures

  摘要：

  A teranthene derivative has been successfully isolated in a crystalline form for the first time. Geometrical considerations and physical property investigations indicate that the molecule possesses prominent biradical character in the ground state.

  DOI：

  10.1021/ja1049737
• 作为产物：
  描述：

  3,7,14,18-tetra-tert-butyldibenzo[hi,st]dinaphtho[3,2,1-de:3',2',1'-op]pentacene-5,16-dione 、 magnesium,1,3,5-trimethylbenzene-6-ide,bromide 在 cerium(III) chloride 、 sodium hypophosphite monohydrate 、 溶剂黄146 、 sodium iodide 作用下， 以 四氢呋喃 、 乙醚 为溶剂， 反应 5.5h， 以75%的产率得到3,7,14,18-tetra-tert-butyl-5,16-dimesityldibenzo[hi,st]dinaphtho[3,2,1-de:3',2',1'-op]pentacene
  参考文献：
  名称：

  Synthesis and Characterization of Teranthene: A Singlet Biradical Polycyclic Aromatic Hydrocarbon Having Kekulé Structures

  摘要：

  A teranthene derivative has been successfully isolated in a crystalline form for the first time. Geometrical considerations and physical property investigations indicate that the molecule possesses prominent biradical character in the ground state.

  DOI：

  10.1021/ja1049737