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

• ChemBase ID: 140466
• Molecular Formular: C52H74FeN2P2
• Molecular Mass: 844.949882
• Monoisotopic Mass: 844.46766114
• SMILES: CN(C)[C@H](c1ccccc1)C1=C[CH-]C=C1P(C1CCCCC1)C1CCCCC1.CN(C)[C@H](c1ccccc1)C1=C[CH-]C=C1P(C1CCCCC1)C1CCCCC1.[Fe+2]
• Canonical SMILES: CN([C@@H](C1=C[CH-]C=C1P(C1CCCCC1)C1CCCCC1)c1ccccc1)C.CN([C@@H](C1=C[CH-]C=C1P(C1CCCCC1)C1CCCCC1)c1ccccc1)C.[Fe+2]
• InChI: InChI=1S/2C26H37NP.Fe/c2*1-27(2)26(21-13-6-3-7-14-21)24-19-12-20-25(24)28(22-15-8-4-9-16-22)23-17-10-5-11-18-23;/h2*3,6-7,12-14,19-20,22-23,26H,4-5,8-11,15-18H2,1-2H3;/q2*-1;+2/t2*26-;/m11./s1
• InChIKey: LXSUIBPEMIUZIA-PMIUFOJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(3-(dicyclohexylphosphanyl)-4-[(R)-(dimethylamino)(phenyl)methyl]cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-(dicyclohexylphosphanyl)-4-[(R)-(dimethylamino)(phenyl)methyl]cyclopenta-2,4-dien-1-ide)
• Synonyms: Mandyphos SL-M002-1; (1R,1′R′)-1,1′-Bis(dicyclohexylphosphino)-2,2′-bis[(R)-(dimethylamino)phenylmethyl]ferrocene (acc to CAS); (SP,S′P)-1,1′-Bis(dicyclohexylphosphino)-2,2′-bis[(R)-α-(dimethylamino)benzyl]ferrocene; (1R,1′R′)-1,1′-双(二环己基膦基)-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(二环己基膦基)-2,2′-双[(R)-α-(二甲氨基)苄基]二茂铁

Database IDs

• CAS Number: 494227-35-9
• MDL Number: MFCD04117702
• PubChem SID: 162234710; 24886561
• PubChem CID: 71310429

CALCULATED PROPERTIES

• Acid pKa: 15.711552
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0184526
• LogD (pH = 7.4): 4.921203
• Log P: 7.0639
• Molar Refractivity: 122.4802 cm^3
• Polarizability: 48.798912 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 12
• 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): C52H74FeN2P2

DETAILS

Sigma Aldrich - 73465

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