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

• ChemBase ID: 140810
• Molecular Formular: C48H44FeP2
• Molecular Mass: 738.655482
• Monoisotopic Mass: 738.22676217
• SMILES: Cc1cc(cc(c1)P(c1cc(cc(c1)C)C)[C@@H](C)C1=C[CH-]C=C1P(c1cccc2c1cccc2)c1cccc2c1cccc2)C.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: C1=CC=C[CH-]1.Cc1cc(C)cc(c1)P([C@H](C1=C[CH-]C=C1P(c1cccc2c1cccc2)c1cccc2c1cccc2)C)c1cc(C)cc(c1)C.[Fe+2]
• InChI: InChI=1S/C43H39P2.C5H5.Fe/c1-29-23-30(2)26-36(25-29)44(37-27-31(3)24-32(4)28-37)33(5)38-19-12-22-41(38)45(42-20-10-15-34-13-6-8-17-39(34)42)43-21-11-16-35-14-7-9-18-40(35)43;1-2-4-5-3-1;/h6-28,33H,1-5H3;1-5H;/q2*-1;+2/t33-;;/m0../s1
• InChIKey: SSMCNYKTSXSPGV-NYPSMHOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[(1S)-1-[bis(3,5-dimethylphenyl)phosphanyl]ethyl]-4-[bis(naphthalen-1-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(naphthalen-1-yl)phosphanyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Josiphos SL-J404-2; (2S)-1-[(1S)-1-[Bis(3,5-dimethylphenyl)phosphino]ethyl]-2-(di-1-naphthalenylphosphino)ferrocene (acc to CAS); (S)-1-{(RP)-2-[Di(1-naphthyl)phosphino]ferrocenyl}ethyldi(3,5-xylyl)phosphine; (2S)-1-[(1S)-1-[双(3,5-二甲基苯基)膦]乙基]-2-(二-1-萘基膦)二茂铁（符合 CAS 标准）; (S)-1-{(RP)-2-[二(1-萘基)膦]二茂铁基}乙基二(3,5-二甲苯基)膦

Database IDs

• CAS Number: 851308-41-3
• MDL Number: MFCD08561163
• PubChem SID: 162235050; 24889134
• PubChem CID: 71310529

CALCULATED PROPERTIES

• Acid pKa: 11.207654
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.015399
• LogD (pH = 7.4): 11.015333
• Log P: 12.8567
• Molar Refractivity: 195.1146 cm^3
• Polarizability: 78.66264 Å^3
• Polar Surface Area: 0.0 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): C48H44FeP2

DETAILS

Sigma Aldrich - 88746

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