2-(diphenylphosphanyl)-N-[(1S,8S,15R,16R)-16-[2-(diphenylphosphanyl)benzamido]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaen-15-yl]benzamide

• ChemBase编号: 142562
• 分子式: C54H42N2O2P2
• 平均质量: 812.871002
• 单一同位素质量: 812.27215185
• SMILES: c1ccc(cc1)P(c1c(cccc1)C(=O)N[C@H]1[C@@H]([C@H]2c3c(cccc3)[C@@H]1c1c2cccc1)NC(=O)c1c(cccc1)P(c1ccccc1)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1P(c1ccccc1)c1ccccc1)N[C@@H]1[C@@H]2c3ccccc3[C@H]([C@H]1NC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)c1c2cccc1
• InChI: InChI=1S/C54H42N2O2P2/c57-53(45-33-17-19-35-47(45)59(37-21-5-1-6-22-37)38-23-7-2-8-24-38)55-51-49-41-29-13-15-31-43(41)50(44-32-16-14-30-42(44)49)52(51)56-54(58)46-34-18-20-36-48(46)60(39-25-9-3-10-26-39)40-27-11-4-12-28-40/h1-36,49-52H,(H,55,57)(H,56,58)/t49-,50+,51-,52-/m1/s1
• InChIKey: BEKZNCOFLFMFHP-HRHVFIINSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diphenylphosphanyl)-N-[(1S,8S,15R,16R)-16-[2-(diphenylphosphanyl)benzamido]tetracyclo[6.6.2.0^2,^7.0^9,^1^4]hexadeca-2(7),3,5,9(14),10,12-hexaen-15-yl]benzamide
• IUPAC传统名: 2-(diphenylphosphanyl)-N-[(1S,8S,15R,16R)-16-[2-(diphenylphosphanyl)benzamido]tetracyclo[6.6.2.0^2,^7.0^9,^1^4]hexadeca-2(7),3,5,9(14),10,12-hexaen-15-yl]benzamide
• 别名: (+)-(11R,12R)双[2′-(二苯基膦)苯甲酰氨基]-9,10-二氢-9,10-乙基桥蒽; (11R,12R)-N,N′-(9,10-二氢-9,10-乙基桥蒽-11,12-二基)双[2-(二苯基膦)]-苯甲酰胺; (R,R)-ANDEN-苯基 Trost 配体; (+)-(11R,12R)Bis[2′-(diphenylphosphino)benzamido]-9,10-dihydro-9,10-ethanoanthracene; (11R,12R)-N,N′-(9,10-Dihydro-9,10-ethanoanthracene-11,12-diyl)bis[2-(diphenylphosphino)]benzamide; (R,R)-ANDEN-Phenyl Trost Ligand

登记号

• CAS号: 152140-65-3
• MDL号: MFCD12546007
• PubChem SID: 162236789
• PubChem CID: 11193683

理论计算性质

• Acid pKa: 14.905919
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 11.1751995
• LogD (pH = 7.4): 11.1751995
• Log P: 11.1752
• 摩尔折射率: 244.3198 cm^3
• 极化性: 94.58868 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 125-130 °C
• 比旋光度: [α]22/D -100°, c = 1 in chloroform

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 级别: technical grade
• Empirical Formula (Hill Notation): C54H42N2O2P2

详细说明

Sigma Aldrich - 697591

Application
不对称烯丙基烷化反应的配体4,5,6,7。
Catalyst involved in asymmetric allylic alkylations1,2,3
包装
100, 500 mg in glass bottle
Legal Information
与 Dr. Reddy′s Laboratories 合作销售，仅供研究使用。适用美国专利 5739396。