λ2-iron(2+) ion bis(3-[bis(3,5-dimethylphenyl)phosphanyl]-4-[(S)-(dimethylamino)(phenyl)methyl]cyclopenta-2,4-dien-1-ide)

• ChemBase ID: 140464
• Molecular Formular: C60H66FeN2P2
• Molecular Mass: 932.971962
• Monoisotopic Mass: 932.40506088
• SMILES: Cc1cc(cc(c1)P(c1cc(cc(c1)C)C)C1=C[CH-]C=C1[C@H](c1ccccc1)N(C)C)C.Cc1cc(cc(c1)P(c1cc(cc(c1)C)C)C1=C[CH-]C=C1[C@H](c1ccccc1)N(C)C)C.[Fe+2]
• Canonical SMILES: Cc1cc(C)cc(c1)P(C1=C[CH-]C=C1[C@H](c1ccccc1)N(C)C)c1cc(C)cc(c1)C.Cc1cc(C)cc(c1)P(C1=C[CH-]C=C1[C@H](c1ccccc1)N(C)C)c1cc(C)cc(c1)C.[Fe+2]
• InChI: InChI=1S/2C30H33NP.Fe/c2*1-21-15-22(2)18-26(17-21)32(27-19-23(3)16-24(4)20-27)29-14-10-13-28(29)30(31(5)6)25-11-8-7-9-12-25;/h2*7-20,30H,1-6H3;/q2*-1;+2/t2*30-;/m00./s1
• InChIKey: BGHTWAOLJXSSIT-RELFUISISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(3-[bis(3,5-dimethylphenyl)phosphanyl]-4-[(S)-(dimethylamino)(phenyl)methyl]cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-[bis(3,5-dimethylphenyl)phosphanyl]-4-[(S)-(dimethylamino)(phenyl)methyl]cyclopenta-2,4-dien-1-ide)
• Synonyms: Mandyphos SL-M009-2; (1S,1′S)- 1,1′-Bis[bis(3,5-dimethylphenyl)phosphino]-2,2′-bis[(S)-(dimethylamino)phenylmethyl]ferrocene (acc to CAS); (RP,R′P)-1,1′-Bis[(S)-α-(dimethylamino)benzyl]-2,2′-bis[di(3,5-xylyl)phosphino]ferrocene; (1S,1′S)- 1,1′-双[双(3,5-二甲苯基)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[(S)-α-(二甲氨基)苄基]-2,2′-双[二(3,5-二甲苯基)膦基]二茂铁

Database IDs

• CAS Number: 847997-73-3
• MDL Number: MFCD08459346
• PubChem SID: 24886568; 162234708
• PubChem CID: 71310425

CALCULATED PROPERTIES

• Acid pKa: 11.984052
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.196907
• LogD (pH = 7.4): 6.007108
• Log P: 8.9109
• Molar Refractivity: 140.2702 cm^3
• Polarizability: 54.471245 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): C60H66FeN2P2

DETAILS

Sigma Aldrich - 73472

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