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

• ChemBase ID: 140467
• Molecular Formular: C60H42F24FeN2P2
• Molecular Mass: 1364.7430788
• Monoisotopic Mass: 1364.17893739
• SMILES: CN(C)[C@H](c1ccccc1)C1=C[CH-]C=C1P(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.CN(C)[C@H](c1ccccc1)C1=C[CH-]C=C1P(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.[Fe+2]
• Canonical SMILES: CN([C@@H](C1=C[CH-]C=C1P(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1)C.CN([C@@H](C1=C[CH-]C=C1P(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1)C.[Fe+2]
• InChI: InChI=1S/2C30H21F12NP.Fe/c2*1-43(2)26(17-7-4-3-5-8-17)24-9-6-10-25(24)44(22-13-18(27(31,32)33)11-19(14-22)28(34,35)36)23-15-20(29(37,38)39)12-21(16-23)30(40,41)42;/h2*3-16,26H,1-2H3;/q2*-1;+2/t2*26-;/m11./s1
• InChIKey: FEEUHADNHKTAEO-PMIUFOJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(3-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}-4-[(R)-(dimethylamino)(phenyl)methyl]cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}-4-[(R)-(dimethylamino)(phenyl)methyl]cyclopenta-2,4-dien-1-ide)
• Synonyms: Mandyphos SL-M003-1; (1R,1′R)-1,1′-Bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphino]-2,2′-bis[(R)-(dimethylamino)phenylmethyl]ferrocene (acc to CAS); (SP,S′P)-1,1′-Bis{bis[3,5-bis(trifluoromethyl)phenyl]phosphino}-2,2′-bis[(R)-α-(dimethylamino)benzyl]ferrocene; (1R,1′R)-1,1′双[双[3,5-双(三氟甲基)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[3,5-双(三氟甲基)苯基]膦基}-2,2′-双[(R)-α-(二甲氨基)苯甲基]二茂铁

Database IDs

• CAS Number: 494227-36-0
• MDL Number: MFCD04117703
• PubChem SID: 162234711; 24886563
• PubChem CID: 71310431

CALCULATED PROPERTIES

• Acid pKa: 12.845528
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.8593063
• LogD (pH = 7.4): 7.6695256
• Log P: 10.5733
• Molar Refractivity: 144.0002 cm^3
• Polarizability: 51.91217 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 20
• 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): C60H42F24FeN2P2

DETAILS

Sigma Aldrich - 73467

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