| 161930-01-4

• CAS: 161930-01-4
• 化学式: C₄₂H₃₄MoO₃
• 分子量: 682.67
• InChiKey: VVSBZPZCAUAIHL-CPULAUEASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  2,5-二甲基-3,4-二苯基环戊二烯酮 、 1,2,3-三苯基环丙烯 、 molybdenum hexacarbonyl 以 二丁醚 为溶剂， 以23%的产率得到
  参考文献：
  名称：

  Chromium and Molybdenum Carbonyl Complexes of C7Ph7H and C7Ph5Me2H and of C7Ph7H(CO), the Diels-Alder Adduct of Tetracyclone and Triphenylcyclopropene: Variable-Temperature NMR and X-ray Crystallographic Study

  摘要：

  The Diels-Alder reaction of tetraphenylcyclopentadienone (tetracyclone) with triphenylcyclopropene yields the adduct 2 with an endo hydrogen at C(7); thermal elimination of CO produces heptaphenylcycloheptatriene (la). This initially formed isomer with a pseudoequatorial phenyl substituent at the sp(3) position is sterically hindered and undergoes a conformational flip, forming Ib, which allows the phenyl group to occupy the favored pseudoaxial site. However, the remaining phenyls are sterically encumbered and slowed rotation of these rings can be monitored by H-1 and C-13 NMR spectroscopy. The intermediacy of conformer la is shown by the formation of isomers of C-7(p-tolyl)(2)Ph(5)H, arising via a series of [1,5] hydrogen shifts that are possible only for 1a and not for 1b. Similarly, use of 2,5-dimethyl-3,4-diphenylcyclopentadienone yields C(7)Me(2)Ph(5)H, 3, in which [1,5]-hydrogen shifts occur. 1 crystallizes in the triclinic space group P $($) over bar$$ 1 with a = 9.8320(10) Angstrom, b = 10.0260(10) Angstrom, c = 19.166(2) Angstrom, alpha = 92.194(1)degrees, beta = 90.57(1)degrees, gamma = 108.94(1)degrees, and V = 1785.2(3) Angstrom(3) for Z = 2. 2 crystallizes in the monoclinic space group P2(1)/n with a 12.829(4) Angstrom, b = 16.456(2) Angstrom, c = 18.226(3) Angstrom, beta = 110.06(1)degrees, and V = 3614.3(13) Angstrom(3) for Z = 4. The reaction of Cr(CO)(6) with C(7)Ph(7)H leads to incorporation of a Cr(CO)3 group on a peripheral phenyl ring rather than on the seven-membered ring. However, the tricyclic ketone 2, which is the precursor to 1, reacts with Mo(CO)(6) to give the pi-allyl complex (eta(5)-C(5)Ph(4)OH)Mo(CO)(2)(eta(3)C(3)Ph(3)H(2)) (10), in which the triphenylcyclopropene ring has been opened. 10 crystallizes in the triclinic space group P $($) over bar$$ 1 with a = 13.265(3) Angstrom, b = 13.561(3) Angstrom, c = 13.635(4) Angstrom, or 71.84(2)degrees, beta = 65.04(2)degrees, gamma = 61.20(1)degrees, and V = 1930.3(12) Angstrom(3) for Z = 2.

  DOI：

  10.1021/om00003a015