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

• ChemBase ID: 140473
• 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-;/m00./s1
• InChIKey: NOQNSQAYSHWCQC-FKMBXMNYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 223725-09-5
• MDL Number: MFCD08561142
• PubChem SID: 24886560; 162234717
• PubChem CID: 71310443

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 - 73464

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