3,7,14,18-tetra-tert-butyldibenzo[hi,st]dinaphtho[3,2,1-de:3',2',1'-op]pentacene-5,16-dione | 1240788-07-1

• 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-butyldibenzo[hi,st]dinaphtho[3,2,1-de:3',2',1'-op]pentacene-5,16-dione
• 英文别名: 7,13,26,32-Tetratert-butylundecacyclo[19.17.1.12,16.13,11.122,30.04,9.023,28.035,39.015,42.020,41.034,40]dotetraconta-1(38),2(41),3(42),4(9),5,7,11,13,15,17,19,21(39),22(40),23(28),24,26,30,32,34,36-icosaene-10,29-dione
• CAS: 1240788-07-1
• 化学式: C₅₈H₅₂O₂
• 分子量: 781.05
• InChiKey: AZGDWNFWXYZUSN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  17.2
• 重原子数：
  60
• 可旋转键数：
  4
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  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
• 作为产物：
  描述：

  3,3'',6,6''-tetra-tert-butyl-1',5'-dichloro-10,10''-dimethoxy-9,9':10',9''-teranthracene 在 potassium hydroxide 作用下， 以 喹啉 为溶剂， 反应 6.0h， 以78%的产率得到3,7,14,18-tetra-tert-butyldibenzo[hi,st]dinaphtho[3,2,1-de:3',2',1'-op]pentacene-5,16-dione
  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