13,13-dibutyl-10,16-bis(3,4,5-trifluorophenyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaen-13-ium bromide

• ChemBase编号: 140351
• 分子式: C42H36BrF6N
• 平均质量: 748.6363592
• 单一同位素质量: 747.19353148
• SMILES: CCCC[N+]1(Cc2c(cc3ccccc3c2c2c3ccccc3cc(c2C1)c1cc(c(c(c1)F)F)F)c1cc(c(c(c1)F)F)F)CCCC.[Br-]
• Canonical SMILES: CCCC[N+]1(CCCC)Cc2c(cc3c(c2c2c(C1)c(cc1c2cccc1)c1cc(F)c(c(c1)F)F)cccc3)c1cc(F)c(c(c1)F)F.[Br-]
• InChI: InChI=1S/C42H36F6N.BrH/c1-3-5-15-49(16-6-4-2)23-33-31(27-19-35(43)41(47)36(44)20-27)17-25-11-7-9-13-29(25)39(33)40-30-14-10-8-12-26(30)18-32(34(40)24-49)28-21-37(45)42(48)38(46)22-28;/h7-14,17-22H,3-6,15-16,23-24H2,1-2H3;1H/q+1;/p-1
• InChIKey: LOMUZNOWQYZTRP-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 13,13-dibutyl-10,16-bis(3,4,5-trifluorophenyl)-13-azapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaen-13-ium bromide
• IUPAC传统名: 13,13-dibutyl-10,16-bis(3,4,5-trifluorophenyl)-13-azapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaen-13-ium bromide
• 别名: (11bS)-(+)-4,4-二丁基-4,5-二氢-2,6-双(3,4,5-三氟苯基)-3H-二萘[2,1-c:1′,2′-e]氮杂卓溴化物; (11bR)-(-)-4,4-二丁基-4,5-二氢-2,6-双(3,4,5-三氟苯基)-3H-二萘[2,1-c:1′,2′-e]氮杂卓溴化物; (11bS)-(+)-4,4-Dibutyl-4,5-dihydro-2,6-bis(3,4,5-trifluorophenyl)-3H-dinaphth[2,1-c:1′,2′-e]azepinium bromide; (11bR)-(-)-4,4-Dibutyl-4,5-dihydro-2,6-bis(3,4,5-trifluorophenyl)-3H-dinaphth[2,1-c:1′,2′-e]azepinium bromide

登记号

• CAS号: 851942-89-7; 887938-70-7
• MDL号: MFCD09264271
• PubChem SID: 24885352; 162234595
• PubChem CID: 11445600

理论计算性质

• Acid pKa: 16.44495
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 7.9281726
• LogD (pH = 7.4): 7.9281726
• Log P: 7.9281726
• 摩尔折射率: 196.4235 cm^3
• 极化性: 75.219444 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 223-228 °C; 224-229 °C

产品相关信息

• Empirical Formula (Hill Notation): C42H36BrF6N

详细说明

Sigma Aldrich - 687596

Application
有效相转移有机催化剂，用于甘氨酸衍生物在极低进样量下的不对称 α-烷基化。1
包装
50 mg in glass bottle
Legal Information
Nagase & Co. Ltd. 产品
Protocols & Applications
Asymmetric Phase Transfer Catalysis using the Maruoka Catalysts

Sigma Aldrich - 677086

包装
50 mg in glass bottle
Legal Information
Nagase & Co. Ltd. 产品
Protocols & Applications
Asymmetric Phase Transfer Catalysis using the Maruoka Catalysts