λ2-iron(2+) ion bis(3-[bis(2-methylphenyl)phosphanyl]-4-[(S)-(dimethylamino)(phenyl)methyl]cyclopenta-2,4-dien-1-ide)

• ChemBase编号: 140463
• 分子式: C56H58FeN2P2
• 平均质量: 876.865642
• 单一同位素质量: 876.34246063
• SMILES: Cc1ccccc1P(c1ccccc1C)C1=C[CH-]C=C1[C@H](c1ccccc1)N(C)C.Cc1ccccc1P(c1ccccc1C)C1=C[CH-]C=C1[C@H](c1ccccc1)N(C)C.[Fe+2]
• Canonical SMILES: CN([C@H](C1=C[CH-]C=C1P(c1ccccc1C)c1ccccc1C)c1ccccc1)C.CN([C@H](C1=C[CH-]C=C1P(c1ccccc1C)c1ccccc1C)c1ccccc1)C.[Fe+2]
• InChI: InChI=1S/2C28H29NP.Fe/c2*1-21-13-8-10-18-25(21)30(26-19-11-9-14-22(26)2)27-20-12-17-24(27)28(29(3)4)23-15-6-5-7-16-23;/h2*5-20,28H,1-4H3;/q2*-1;+2/t2*28-;/m00./s1
• InChIKey: IYQUIZGQTLBGDN-VRRQLQECSA-N

名称和登记号

名称

• IUPAC标准名: λ^2-iron(2+) ion bis(3-[bis(2-methylphenyl)phosphanyl]-4-[(S)-(dimethylamino)(phenyl)methyl]cyclopenta-2,4-dien-1-ide)
• IUPAC传统名: λ^2-iron(2+) ion bis(3-[bis(2-methylphenyl)phosphanyl]-4-[(S)-(dimethylamino)(phenyl)methyl]cyclopenta-2,4-dien-1-ide)
• 别名: (1S,1′S)-1,1′-双[双(2-甲苯基)膦基]-2,2′-双[(S)-(二甲氨基)苯基甲基]二茂铁（符合 CAS 标准）; (RP,R′P)-1,1′-双[双(2-甲苯基)膦基]-2,2′-双[(S)-α-(二甲氨基)苯甲基]二茂铁; Mandyphos SL-M012-2; (1S,1′S)-1,1′-Bis[bis(2-methylphenyl)phosphino]-2,2′-bis[(S)-(dimethylamino)phenylmethyl]ferrocene (acc to CAS); (RP,R′P)-1,1′-Bis[bis(2-methylphenyl)phosphino]-2,2′-bis[(S)-α-(dimethylamino)benzyl]ferrocene

登记号

• CAS号: 831226-39-2
• MDL号: MFCD08459347
• PubChem SID: 162234707; 24886570
• PubChem CID: 71310423

理论计算性质

• Acid pKa: 12.414858
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.2625067
• LogD (pH = 7.4): 5.072721
• Log P: 7.9765
• 摩尔折射率: 130.1878 cm^3
• 极化性: 50.944626 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 12
• 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): C56H58FeN2P2

详细说明

Sigma Aldrich - 73474

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