λ2-iron(2+) ion 3-[(1S)-1-[bis(3,5-dimethylphenyl)phosphanyl]ethyl]-4-[bis(furan-2-yl)phosphanyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 139754
• Molecular Formular: C36H36FeO2P2
• Molecular Mass: 618.462362
• Monoisotopic Mass: 618.15399115
• SMILES: Cc1cc(cc(c1)P(c1cc(cc(c1)C)C)[C@@H](C)C1=C[CH-]C=C1P(c1ccco1)c1ccco1)C.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.Cc1cc(C)cc(c1)P([C@H](C1=C[CH-]C=C1P(c1ccco1)c1ccco1)C)c1cc(C)cc(c1)C.[Fe+2]
• InChI: InChI=1S/C31H31O2P2.C5H5.Fe/c1-21-15-22(2)18-26(17-21)34(27-19-23(3)16-24(4)20-27)25(5)28-9-6-10-29(28)35(30-11-7-13-32-30)31-12-8-14-33-31;1-2-4-5-3-1;/h6-20,25H,1-5H3;1-5H;/q2*-1;+2/t25-;;/m0../s1
• InChIKey: NIRCQEMSYUNJNP-WLOLSGMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[(1S)-1-[bis(3,5-dimethylphenyl)phosphanyl]ethyl]-4-[bis(furan-2-yl)phosphanyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-[(1S)-1-[bis(3,5-dimethylphenyl)phosphanyl]ethyl]-4-[bis(furan-2-yl)phosphanyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Josiphos SL-J015-2; (2S)-1-[(1S)-1-[Bis(3,5-dimethylphenyl)phosphino]ethyl]-2-(di-2-furanylphosphino)ferrocene (acc to CAS); (S)-1-{(RP)-2-[Di(2-furyl)phosphino]ferrocenyl}ethyldi(3,5-xylyl)phosphine; (2S)-1-[(1S)-1-[双(3,5-二甲基苯基)膦]乙基]-2-(二-2-呋喃基膦基)二茂铁（符合 CAS 标准）; (S)-1-{(RP)-2-[二(2-呋喃基)膦基]二茂铁基}乙基二(3,5-二甲苯基)膦

Database IDs

• CAS Number: 649559-66-0
• MDL Number: MFCD06658128
• PubChem SID: 162234002; 24889128
• PubChem CID: 71310316

CALCULATED PROPERTIES

• Acid pKa: 13.180127
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.2648
• LogD (pH = 7.4): 7.264799
• Log P: 9.1061
• Molar Refractivity: 145.7476 cm^3
• Polarizability: 57.00129 Å^3
• Polar Surface Area: 26.28 Å^2
• Rotatable Bonds: 7
• 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): C36H36FeO2P2

DETAILS

Sigma Aldrich - 88740

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