5,5',5'',5'''-tetra(trimethylsilanyl)-naphtho[1,2-b:3,4-b':5,6-b'':7,8-b''']tetra(dithieno[2,3-b:3',2'-d]thiophene) | 1204502-41-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩并吡啶类
• 英文名称: 5,5',5'',5'''-tetra(trimethylsilanyl)-naphtho[1,2-b:3,4-b':5,6-b'':7,8-b''']tetra(dithieno[2,3-b:3',2'-d]thiophene)
• 英文别名: Trimethyl-[17,31,40-tris(trimethylsilyl)-3,5,7,18,20,22,26,28,30,41,43,45-dodecathiatetradecacyclo[22.22.0.02,12.04,11.06,10.013,23.014,21.015,19.025,35.027,34.029,33.036,46.037,44.038,42]hexatetraconta-1,4(11),6(10),8,12,14(21),15(19),16,23,25(35),27(34),29(33),31,36(46),37(44),38(42),39-heptadecaen-8-yl]silane
• CAS: 1204502-41-9
• 化学式: C₄₆H₄₀S₁₂Si₄
• 分子量: 1089.96
• InChiKey: XPWBOOJVYUBDBU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  19.6
• 重原子数：
  62
• 可旋转键数：
  4
• 环数：
  14.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  339
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  6,20,29,43-Tetrakis(trimethylsilyl)-7,9,11,15,17,19,30,32,34,38,40,42-dodecathiatridecacyclo[35.9.0.02,12.03,10.04,8.014,24.016,23.018,22.025,35.026,33.027,31.039,46.041,45]hexatetraconta-1(37),2(12),3(10),4(8),5,14(24),16(23),18(22),20,25(35),26(33),27(31),28,39(46),41(45),43-hexadecaene-13,36-dione 在 吡啶 、 四氯化钛 、 锌 作用下， 以 四氢呋喃 为溶剂， 以80.1%的产率得到5,5',5'',5'''-tetra(trimethylsilanyl)-naphtho[1,2-b:3,4-b':5,6-b'':7,8-b''']tetra(dithieno[2,3-b:3',2'-d]thiophene)
  参考文献：
  名称：

  Syntheses and Crystal Structures of Benzohexathia[7]helicene and Naphthalene Cored Double Helicene

  摘要：

  Bis(trimethylsilyl)benzohexathia[7]helicene 1, naphthalene cored double helicene 2 (the fused dimer of 1), and a novel ten-membered cyclic diketone with four moieties of dithieno[2,3-b:3',2'-d]thiophene (3) were efficiently synthesized. Their crystal structures were determined with single-crystal X-ray analysis, In their crystal packings, they all show mutiple short contacts including intermolecular pi...pi, pi...S, and S...S interactions. UV/vis spectra indicate that significant T-electron delocalization existed in 1, 2, and 3.

  DOI：

  10.1021/ol902613g

文献信息

• Synthesis for the Mesomer and Racemate of Thiophene-Based Double Helicene under Irradiation
  作者：Xinming Liu、Panpan Yu、Li Xu、Juanjuan Yang、Jianwu Shi、Zhihua Wang、Yanxiang Cheng、Hua Wang

  DOI：10.1021/jo400691s

  日期：2013.6.21

  In this work, the racernate and mesorner of the thiophene-based naphthalene-cored double helicenes (1) were obtained efficiently by one-pot photocyclization of 1,1,2,2-tetralcis(dithieno[2,3-b:3',2'-d]thiophen-2-yOethene in the presence of iodine in dry benzene. The structure of meso-la was confirmed by single crystal X-ray analysis. The chiral resolution of the racemate was carried out by chiral HPLC, and the chiral properties, such as CD spectra, optical rotations, and half-life of enantiorners were characterized.