carbon monoxide;[(3Z)-hexa-1,3,5-trienyl]benzene;iridium(3+);triphenylphosphane;tetrafluoroborate | 478556-91-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: carbon monoxide;[(3Z)-hexa-1,3,5-trienyl]benzene;iridium(3+);triphenylphosphane;tetrafluoroborate
• CAS: 478556-91-1
• 化学式: BF₄*C₅₀H₄₀IrO₂P₂
• 分子量: 1013.84
• InChiKey: MPPDGCQQFVFEOA-ZIOCDTLKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.16
• 重原子数：
  60
• 可旋转键数：
  7
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  2
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  以 乙醚 、 氯仿 为溶剂， 生成 carbon monoxide;[(3Z)-hexa-1,3,5-trienyl]benzene;iridium(3+);triphenylphosphane;tetrafluoroborate
  参考文献：
  名称：

  Regio- and Stereoselective C−C Bond Formation between Alkynes:  Synthesis of Linear Dienynes from Alkynes

  摘要：

  Reactions of the iridacyclopentadienes [Ir(-CH=CHCH=CH)(NCCH3)(CO)(PPh3)(2)](+) (2a) and [Ir(-CH=C(CH2)(4)C=CH)(NCCH3)(CO)(PPh3)(2)](+) (2b) with RC=CH (R = C6H5, p-C6H4CH3) give linear conjugated dienynes (RCdropCCH=CHCH=CH2 (3) and RCdropCCH=C(CH2)(4)C=CH2 (5)) and benzene derivatives (RC6H5 (4) and RC6H3C6H8 (6, 6-aryl-1,2,3,4-tetrahydronaphthalene)). Linear conjugated dienynes 3 and 5 are exclusively obtained from the reactions of alkynyl iridacyclopentadienes [Ir(-CH=CHCH=CH)(CdropCR)(CO)(PPh3)(2)] (7) and [Ir(-CH=C(CH2)(4)C=CH)(CdropCR)(CO)(PPh3)(2)] (8) (R = C6H5 (a), p-C6H4CH3 (b), cyclohex 1-enyl (c)) with HOTf, respectively. The di- and trinuclear alkynyl iridacyclopentadienes p-C6H4(CdropCIr(-CH=CHCH=CH)L-3)(2) (9a), P-C6H4(CdropCIrCH=C(CH2)(4)C=CH)L-3)(2) (9b), and m,m-C6H3(CdropCIr(-CH=CHCH=CH)L-3)(3) (10) (L-3 = (CO)(PPh3)(2)) react with HOTf to produce the extended and conjugated dienynes p-C6H4(CdropCCH=CHCH=CH2)(2) (11), p-C6H4 (CdropCCH=C(CH2)(4)C=CH2)2 (12), and m,m-C6H3(CdropCCH=CHCH=CH2)(3) (13), respectively, in high yields. Iridacyclohexadienes [Ir(-CH=CHCH=CHC(=CH-p-C6H4R'))(CO)(PPh3)(2)]BF4 (17, R' = H (a), CH3 (b)) are obtained from the reactions of 7 with HBF4 through a C-C bond-forming reaction between the alpha-carbons of alkynyl and 1,3-butadiene-1,4-diyl ligands. Plausible reaction pathways are suggested for the C-C bond-forming reaction between RCdropCH and 1,3-butadiene-1,4-diyl ligands of iridacyclopentadienes to produce linear dienynes.

  DOI：

  10.1021/om020493b