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

• ChemBase编号: 140753
• 分子式: C46H44F12FeP2
• 平均质量: 942.6149204
• 单一同位素质量: 942.20760081
• SMILES: C[C@H](C1=C([CH-]C=C1)c1ccccc1P(C1CCCCC1)C1CCCCC1)P(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.C[C@H](C1=C([CH-]C=C1)c1ccccc1P(C1CCCCC1)C1CCCCC1)P(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.[Fe+2]
• InChI: InChI=1S/C41H39F12P2.C5H5.Fe/c1-25(34-16-10-17-35(34)36-15-8-9-18-37(36)55(30-11-4-2-5-12-30)31-13-6-3-7-14-31)54(32-21-26(38(42,43)44)19-27(22-32)39(45,46)47)33-23-28(40(48,49)50)20-29(24-33)41(51,52)53;1-2-4-5-3-1;/h8-10,15-25,30-31H,2-7,11-14H2,1H3;1-5H;/q2*-1;+2/t25-;;/m1../s1
• InChIKey: BEFBXRPJLRZLJE-KHZPMNTOSA-N

名称和登记号

名称

• IUPAC标准名: λ^2-iron(2+) ion 3-[(1R)-1-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}ethyl]-2-[2-(dicyclohexylphosphanyl)phenyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC传统名: λ^2-iron(2+) ion 3-[(1R)-1-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}ethyl]-2-[2-(dicyclohexylphosphanyl)phenyl]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-(二环己基膦)苯基]二茂铁（符合 CAS 标准）; (S)-1-{(SP)-2-[2-(二环己基膦)苯基]二茂铁基}乙基双[3,5-双(三氟甲基)苯基]膦; Walphos SL-W008-2; (1R)-1-[(1S)-1-[bis[3,5-bis(trifluoromethyl)phenyl]phosphino]ethyl]-2-[2-(dicyclohexylphosphino)phenyl]ferrocene (acc to CAS); (S)-1-{(SP)-2-[2-(Dicyclohexylphosphino)phenyl]ferrocenyl}ethylbis[3,5-bis(trifluoromethyl)phenyl]phosphine

登记号

• CAS号: 849925-22-0
• MDL号: MFCD04117707
• PubChem SID: 24884237; 162234993
• PubChem CID: 71310511

理论计算性质

• Acid pKa: 14.406793
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 12.906166
• LogD (pH = 7.4): 13.124622
• Log P: 14.2209
• 摩尔折射率: 193.4552 cm^3
• 极化性: 72.77893 Å^3
• 极化表面积: 0.0 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): C46H44F12FeP2

详细说明

Sigma Aldrich - 65682

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