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

• ChemBase ID: 140465
• Molecular Formular: C52H50FeN2P2
• Molecular Mass: 820.759322
• Monoisotopic Mass: 820.27986037
• 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/2C26H25NP.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*3-20,26H,1-2H3;/q2*-1;+2/t2*26-;/m11./s1
• InChIKey: NOQNSQAYSHWCQC-PMIUFOJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(3-[(R)-(dimethylamino)(phenyl)methyl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-[(R)-(dimethylamino)(phenyl)methyl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide)
• Synonyms: Mandyphos SL-M001-1; (2R,2′R)-1,1′-Bis[(R)-(dimethylamino)phenylmethyl]-2,2′-bis(diphenylphosphino)ferrocene (acc to CAS); (SP,S′P)-1,1′-Bis[(R)-α-(dimethylamino)benzyl]-2,2′-bis(diphenylphosphino)ferrocene; (2R,2′R)-1,1′-双[(R)-(二甲氨基)苯基甲基]-2,2′-双(二苯基膦)二茂铁（根据 CAS）; (SP,S′P)-1,1′-双[(R)-α-(二甲胺基)苄基]-2,2′-双(二苯基膦)二茂铁

Database IDs

• MDL Number: MFCD04117705
• PubChem SID: 24886559; 162234709
• PubChem CID: 71310427

CALCULATED PROPERTIES

• Acid pKa: 12.8483925
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3281064
• LogD (pH = 7.4): 4.1383257
• Log P: 7.0421
• Molar Refractivity: 120.1054 cm^3
• Polarizability: 47.41824 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): C52H50FeN2P2

DETAILS

Sigma Aldrich - 73463

General description
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