dimethyl 8b-phenyl-4b,8b,8c,8d-tetrahydrodibenzocyclopropapentalene-8c,8d-dicarboxylate

• 分子结构分类: 有机化合物 - 木脂素、新木脂素和相关化合物 - 芳基四氢萘木脂素
• 英文名称: dimethyl 8b-phenyl-4b,8b,8c,8d-tetrahydrodibenzocyclopropapentalene-8c,8d-dicarboxylate
• 英文别名: Cyclopropa[cd]dibenzo[a,f]pentalene, 4c,8c-bis(methoxycarbonyl)-4b-phenyl-；dimethyl 16-phenylpentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-1,2-dicarboxylate
• 化学式: C₂₆H₂₀O₄
• 分子量: 396.442
• InChiKey: NXKIKPNVELLHHG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  30
• 可旋转键数：
  5
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  dimethyl 9-phenyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate 以100%的产率得到
  参考文献：
  名称：

  IWAMURA MICHIKO; TUKADA HIDEYUKI; IWAMURA HIIZU, TETRAHEDRON LETT., 1980, 21, NO 50, 4865-4868

  摘要：

  DOI：

文献信息

• Crystal structure correlations in the photochemistry of dimethyl 9-phenyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
  作者：P. R. Pokkuluri、J. R. Scheffer、J. Trotter

  DOI：10.1107/s0108768193001144

  日期：1993.8.1

  A study of the photochemistry of the title 9-phenyl-dibenzobarrelene-11,12-diester (1) reveals the formation of a semibullvalene derivative, dimethyl 8b-phenyl-4b,8b,8c,8d-tetrahydrodibenzo[a,f]cyclopropa[cd]pentalene-8c,8d-dicarboxylate (2), in acetone solution, with an additional cyclooctatetraene (COT) photoproduct, dimethyl 5-phenyldibenzo[a,e]cyclooctene-6,12-dicarboxylate (3), in acetonitrile, benzene and in solid-state photolysis. Crystal data: T = 294 K, Cu Kalpha, lambda = 1.5418 angstrom, C26H20O4, M(r) = 396.44. (1), triclinic, P1BAR, a = 10.713 (1), b = 11.991 (1), c = 8.177 (1) angstrom, a = 95.71 (1), beta = 105.14 (1), gamma = 79.61 (1)degrees, V = 995.9 (2) angstrom3, Z = 2, D(x) = 1.322 g cm-3, F(000) = 416, mu = 6.8 cm-1, R = 0.060 for 3069 reflections. (2), monoclinic, P2(1)/n, a = 10.206 (3), b = 16.485 (1), c = 11.758 (4) angstrom, beta = 95.48 (2)degrees, V = 1969.2 (8) angstrom3, Z = 4, D(x) = 1.337 g cm-3, F(000) = 832, mu = 6.9 cm-1, R = 0.039 for 2882 reflections. (3), triclinic, P1BAR, a = 11.074 (2), b = 25.298 (6), c = 7.668 (2) angstrom, alpha = 94.22 (2), beta = 94.53 (2), gamma = 101.77 (2)degrees, V = 2087.5 (8) angstrom3, Z = 4 (two molecules per asymmetric unit), D(x) = 1.261 g cm-3, F(000) = 832, mu = 6.5 cm-1, R = 0.039 for 4668 reflections. Compound (2) has a structure consistent with formation via normal di-pi-methane reaction involving the triplet excited state, while formation of (3) provides another example of unexpected behaviour of the singlet excited state.
• IWAMURA MICHIKO; TUKADA HIDEYUKI; IWAMURA HIIZU, TETRAHEDRON LETT., 1980, 21, NO 50, 4865-4868
  作者：IWAMURA MICHIKO、 TUKADA HIDEYUKI、 IWAMURA HIIZU

  DOI：——

  日期：——