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

• ChemBase ID: 140625
• Molecular Formular: C44H48FeO2P2
• Molecular Mass: 726.643242
• Monoisotopic Mass: 726.24789154
• SMILES: Cc1ccccc1P(c1ccccc1C)[C@@H](C)C1=C[CH-]C=C1P(c1cc(c(c(c1)C)OC)C)c1cc(c(c(c1)C)OC)C.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.COc1c(C)cc(cc1C)P(C1=C[CH-]C=C1[C@@H](P(c1ccccc1C)c1ccccc1C)C)c1cc(C)c(c(c1)C)OC.[Fe+2]
• InChI: InChI=1S/C39H43O2P2.C5H5.Fe/c1-25-15-10-12-18-35(25)42(36-19-13-11-16-26(36)2)31(7)34-17-14-20-37(34)43(32-21-27(3)38(40-8)28(4)22-32)33-23-29(5)39(41-9)30(6)24-33;1-2-4-5-3-1;/h10-24,31H,1-9H3;1-5H;/q2*-1;+2/t31-;;/m0../s1
• InChIKey: LRLJGUOZRDKCEZ-ATQCJDTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[(1S)-1-[bis(2-methylphenyl)phosphanyl]ethyl]-4-[bis(4-methoxy-3,5-dimethylphenyl)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(2-methylphenyl)phosphanyl]ethyl]-4-[bis(4-methoxy-3,5-dimethylphenyl)phosphanyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Josiphos SL-J425-2; (1S)-1-[Bis(4-methoxy-3,5-dimethylphenyl)phosphino]-2-[(1S)-1-[bis(2-methylphenyl)phosphino]ethyl]ferrocene (acc to CAS); (S)-1-{(RP)-2-[Bis(4-methoxy-3,5-dimethylphenyl)phosphino]ferrocenyl}-ethylbis(2-methylphenyl)phosphine; (1S)-1-[双(4-甲氧基-3,5-二甲苯基)膦]-2-[(1S)-1-[双(2-甲苯基)膦]乙基]二茂铁（符合 CAS 标准）; (S)-1-{(RP)-2-[双(4-甲氧基-3,5-二甲苯基)膦]二茂铁基}-乙基双(2-甲苯基)膦

Database IDs

• CAS Number: 849924-52-3
• MDL Number: MFCD08561167
• PubChem SID: 24889138; 162234866
• PubChem CID: 71310479

CALCULATED PROPERTIES

• Acid pKa: 11.652863
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.44
• LogD (pH = 7.4): 9.439976
• Log P: 11.2813
• Molar Refractivity: 185.223 cm^3
• Polarizability: 71.90153 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 9
• 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): C44H48FeO2P2

DETAILS

Sigma Aldrich - 88750

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