λ2-iron(2+) ion 3-{2-[bis(4-methoxy-3,5-dimethylphenyl)phosphanyl]phenyl}-4-[(1S)-1-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}ethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase编号: 140751
• 分子式: C52H44F12FeO2P2
• 平均质量: 1046.6779204
• 单一同位素质量: 1046.19743005
• SMILES: Cc1cc(cc(c1OC)C)P(c1ccccc1C1=C[CH-]C=C1[C@H](C)P(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(c(c(c1)C)OC)C.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.COc1c(C)cc(cc1C)P(c1ccccc1C1=C[CH-]C=C1[C@@H](P(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)c1cc(C)c(c(c1)C)OC.[Fe+2]
• InChI: InChI=1S/C47H39F12O2P2.C5H5.Fe/c1-25-15-34(16-26(2)42(25)60-6)63(35-17-27(3)43(61-7)28(4)18-35)41-14-9-8-11-40(41)39-13-10-12-38(39)29(5)62(36-21-30(44(48,49)50)19-31(22-36)45(51,52)53)37-23-32(46(54,55)56)20-33(24-37)47(57,58)59;1-2-4-5-3-1;/h8-24,29H,1-7H3;1-5H;/q2*-1;+2/t29-;;/m0../s1
• InChIKey: SFEINFLBDYXNGU-UJXPALLWSA-N

名称和登记号

名称

• IUPAC标准名: λ^2-iron(2+) ion 3-{2-[bis(4-methoxy-3,5-dimethylphenyl)phosphanyl]phenyl}-4-[(1S)-1-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}ethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC传统名: λ^2-iron(2+) ion 3-{2-[bis(4-methoxy-3,5-dimethylphenyl)phosphanyl]phenyl}-4-[(1S)-1-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}ethyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• 别名: (1R)-1-[(1S)-1-[双[3,5-双(三氟甲基)苯基]膦]乙基]-2-[2-[双(4-甲氧基-3,5-二甲苯基)膦]苯基]二茂铁（符合 CAS 标准）; (S)-1-{(SP)-2-[2-[双(4-甲氧基-3,5-二甲苯基)膦]苯基]二茂铁基}乙基双[3,5-双(三氟甲基)苯基]膦; Walphos SL-W005-2; (1R)-1-[(1S)-1-[Bis[3,5-bis(trifluoromethyl)phenyl]phosphino]ethyl]-2-[2-[bis(4-methoxy-3,5-dimethylphenyl)phosphino]phenyl]ferrocene (acc to CAS); (S)-1-{(SP)-2-[2-[Bis(4-methoxy-3,5-dimethylphenyl)phosphino]phenyl]ferrocenyl}ethylbis[3,5-bis(trifluoromethyl)phenyl]phosphine

登记号

• CAS号: 849925-20-8
• MDL号: MFCD08561125
• PubChem SID: 162234991; 24884232
• PubChem CID: 71310507

理论计算性质

• Acid pKa: 10.229638
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 14.564192
• LogD (pH = 7.4): 14.563559
• Log P: 15.5625
• 摩尔折射率: 224.1716 cm^3
• 极化性: 83.34862 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

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

• 纯度: ≥97%
• 光学纯度: ee: ≥99%
• Empirical Formula (Hill Notation): C52H44F12FeO2P2

详细说明

Sigma Aldrich - 65678

General description
与 Solvias AG 联合销售
包装
1, 5 g in glass bottle
100, 500 mg in glass bottle