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

• ChemBase ID: 140463
• Molecular Formular: C56H58FeN2P2
• Molecular Mass: 876.865642
• Monoisotopic Mass: 876.34246063
• SMILES: Cc1ccccc1P(c1ccccc1C)C1=C[CH-]C=C1[C@H](c1ccccc1)N(C)C.Cc1ccccc1P(c1ccccc1C)C1=C[CH-]C=C1[C@H](c1ccccc1)N(C)C.[Fe+2]
• Canonical SMILES: CN([C@H](C1=C[CH-]C=C1P(c1ccccc1C)c1ccccc1C)c1ccccc1)C.CN([C@H](C1=C[CH-]C=C1P(c1ccccc1C)c1ccccc1C)c1ccccc1)C.[Fe+2]
• InChI: InChI=1S/2C28H29NP.Fe/c2*1-21-13-8-10-18-25(21)30(26-19-11-9-14-22(26)2)27-20-12-17-24(27)28(29(3)4)23-15-6-5-7-16-23;/h2*5-20,28H,1-4H3;/q2*-1;+2/t2*28-;/m00./s1
• InChIKey: IYQUIZGQTLBGDN-VRRQLQECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(3-[bis(2-methylphenyl)phosphanyl]-4-[(S)-(dimethylamino)(phenyl)methyl]cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-[bis(2-methylphenyl)phosphanyl]-4-[(S)-(dimethylamino)(phenyl)methyl]cyclopenta-2,4-dien-1-ide)
• Synonyms: Mandyphos SL-M012-2; (1S,1′S)-1,1′-Bis[bis(2-methylphenyl)phosphino]-2,2′-bis[(S)-(dimethylamino)phenylmethyl]ferrocene (acc to CAS); (RP,R′P)-1,1′-Bis[bis(2-methylphenyl)phosphino]-2,2′-bis[(S)-α-(dimethylamino)benzyl]ferrocene; (1S,1′S)-1,1′-双[双(2-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(2-甲苯基)膦基]-2,2′-双[(S)-α-(二甲氨基)苯甲基]二茂铁

Database IDs

• CAS Number: 831226-39-2
• MDL Number: MFCD08459347
• PubChem SID: 24886570; 162234707
• PubChem CID: 71310423

CALCULATED PROPERTIES

• Acid pKa: 12.414858
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2625067
• LogD (pH = 7.4): 5.072721
• Log P: 7.9765
• Molar Refractivity: 130.1878 cm^3
• Polarizability: 50.944626 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): C56H58FeN2P2

DETAILS

Sigma Aldrich - 73474

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