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

• ChemBase ID: 140468
• Molecular Formular: C64H74FeN2O4P2
• Molecular Mass: 1053.075882
• Monoisotopic Mass: 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-;/m00./s1
• InChIKey: HPUIPHVXVUIUDU-RELFUISISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 849925-12-8
• MDL Number: MFCD08561145
• PubChem SID: 162234712; 24886566
• PubChem CID: 71310433

CALCULATED PROPERTIES

• Acid pKa: 11.555949
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6915083
• LogD (pH = 7.4): 5.5016737
• Log P: 8.4055
• Molar Refractivity: 153.1966 cm^3
• Polarizability: 59.404922 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97%
• Optical Purity: ee: ≥99%
• Empirical Formula (Hill Notation): C64H74FeN2O4P2

DETAILS

Sigma Aldrich - 73470

General description
sold in collaboration with Solvias AG
Packaging
1, 5 g in glass bottle
100, 500 mg in glass bottle