tris(λ2-iron(2+) ion) bis(3-[cyclopenta-1,4-dien-3-id-1-yl(phenyl)phosphanyl]-4-[(1R)-1-(dimethylamino)ethyl]cyclopenta-2,4-dien-1-ide) bis(cyclopenta-2,4-dien-1-ide)

• ChemBase ID: 143638
• Molecular Formular: C50H54Fe3N2P2
• Molecular Mass: 912.459682
• Monoisotopic Mass: 912.1810355
• SMILES: C[C@H](C1=C[CH-]C=C1P(c1ccccc1)C1=C[CH-]C=C1)N(C)C.C[C@H](C1=C[CH-]C=C1P(c1ccccc1)C1=C[CH-]C=C1)N(C)C.C1=C[CH-]C=C1.C1=C[CH-]C=C1.[Fe+2].[Fe+2].[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.[CH-]1C=CC=C1.CN([C@@H](C1=C[CH-]C=C1P(c1ccccc1)C1=C[CH-]C=C1)C)C.CN([C@@H](C1=C[CH-]C=C1P(c1ccccc1)C1=C[CH-]C=C1)C)C.[Fe+2].[Fe+2].[Fe+2]
• InChI: InChI=1S/2C20H22NP.2C5H5.3Fe/c2*1-16(21(2)3)19-14-9-15-20(19)22(18-12-7-8-13-18)17-10-5-4-6-11-17;2*1-2-4-5-3-1;;;/h2*4-16H,1-3H3;2*1-5H;;;/q2*-2;2*-1;3*+2/t2*16-,22?;;;;;/m11...../s1
• InChIKey: HZMMBYQKINSWIT-KATBJRPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(λ^2-iron(2+) ion) bis(3-[cyclopenta-1,4-dien-3-id-1-yl(phenyl)phosphanyl]-4-[(1R)-1-(dimethylamino)ethyl]cyclopenta-2,4-dien-1-ide) bis(cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: tris(λ^2-iron(2+) ion) bis(3-[cyclopenta-1,4-dien-3-id-1-yl(phenyl)phosphanyl]-4-[(1R)-1-(dimethylamino)ethyl]cyclopenta-2,4-dien-1-ide) bis(cyclopentadienide)
• Synonyms: 1,1′-Bis[(S)-[(1R)-2-[(1R)-1-(dimethylamino)ethyl]ferrocenyl]phenylphosphino]ferrocene (acc to CAS); 1,1′-Bis{(S)-{(SP)-2-[(R)-1-(dimethylamino)ethyl]ferrocenyl}phenylphosphino}ferrocene

Database IDs

• CAS Number: 899811-43-9
• MDL Number: MFCD18827476
• PubChem SID: 162237856
• PubChem CID: 71311021

CALCULATED PROPERTIES

• Acid pKa: 13.11927
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.91085565
• LogD (pH = 7.4): 0.80226505
• Log P: 5.8094
• Molar Refractivity: 95.8984 cm^3
• Polarizability: 38.007717 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥97%; 97%
• Optical Purity: ee: ≥99%
• Empirical Formula (Hill Notation): C50H54Fe3N2P2

DETAILS

Sigma Aldrich - 779954

General description
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