λ2-iron(2+) ion bis(3-[bis(4-methoxy-3,5-dimethylphenyl)phosphanyl]-4-[(R)-(dimethylamino)(phenyl)methyl]cyclopenta-2,4-dien-1-ide)

• ChemBase编号: 140469
• 分子式: C64H74FeN2O4P2
• 平均质量: 1053.075882
• 单一同位素质量: 1052.44731962
• SMILES: Cc1cc(cc(c1OC)C)P(c1cc(c(c(c1)C)OC)C)C1=C[CH-]C=C1[C@@H](c1ccccc1)N(C)C.Cc1cc(cc(c1OC)C)P(c1cc(c(c(c1)C)OC)C)C1=C[CH-]C=C1[C@@H](c1ccccc1)N(C)C.[Fe+2]
• Canonical SMILES: COc1c(C)cc(cc1C)P(C1=C[CH-]C=C1[C@@H](c1ccccc1)N(C)C)c1cc(C)c(c(c1)C)OC.COc1c(C)cc(cc1C)P(C1=C[CH-]C=C1[C@@H](c1ccccc1)N(C)C)c1cc(C)c(c(c1)C)OC.[Fe+2]
• InChI: InChI=1S/2C32H37NO2P.Fe/c2*1-21-17-26(18-22(2)31(21)34-7)36(27-19-23(3)32(35-8)24(4)20-27)29-16-12-15-28(29)30(33(5)6)25-13-10-9-11-14-25;/h2*9-20,30H,1-8H3;/q2*-1;+2/t2*30-;/m11./s1
• InChIKey: HPUIPHVXVUIUDU-LJXMUBMNSA-N

名称和登记号

名称

• IUPAC标准名: λ^2-iron(2+) ion bis(3-[bis(4-methoxy-3,5-dimethylphenyl)phosphanyl]-4-[(R)-(dimethylamino)(phenyl)methyl]cyclopenta-2,4-dien-1-ide)
• IUPAC传统名: λ^2-iron(2+) ion bis(3-[bis(4-methoxy-3,5-dimethylphenyl)phosphanyl]-4-[(R)-(dimethylamino)(phenyl)methyl]cyclopenta-2,4-dien-1-ide)
• 别名: (1R,1′R)- 1,1′双[双(4-甲氧基-3,5-二甲苯基)膦基]-2,2′-双[(R)-(二甲氨基)苯基甲基]二茂铁（符合 CAS 标准）; (SP,S′P)-1,1′-双[双(4-甲氧基-3,5-二甲苯基)膦基]-2,2′-双[(R)-α-(二甲氨基)苯甲基]二茂铁; Mandyphos SL-M004-1; (1R,1′R)- 1,1′-Bis[bis(4-methoxy-3,5-dimethylphenyl)phosphino]-2,2′-bis[(R)-(dimethylamino)phenylmethyl]ferrocene (acc to CAS); (SP,S′P)-1,1′-Bis[bis(4-methoxy-3,5-dimethylphenyl)phosphino]-2,2′-bis[(R)-α-(dimethylamino)benzyl]ferrocene

登记号

• CAS号: 494227-37-1
• MDL号: MFCD04117704
• PubChem SID: 162234713; 24886565
• PubChem CID: 71310435

理论计算性质

• Acid pKa: 11.555949
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6915083
• LogD (pH = 7.4): 5.5016737
• Log P: 8.4055
• 摩尔折射率: 153.1966 cm^3
• 极化性: 59.404922 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 16
• 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): C64H74FeN2O4P2

详细说明

Sigma Aldrich - 73469

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