bis(λ2-iron(2+) ion) bis(3-[methoxy(oxo)methane]cyclopenta-2,4-dien-1-ide) 3-{4-[1-(cyclopenta-1,4-dien-3-ide-1-carbonyl)piperidin-4-yl]piperidine-1-carbonyl}cyclopenta-2,4-dien-1-ide

• ChemBase ID: 147706
• Molecular Formular: C36H40Fe2N2O6
• Molecular Mass: 708.4026
• Monoisotopic Mass: 708.15851201
• SMILES: COC(=O)C1=C[CH-]C=C1.COC(=O)C1=C[CH-]C=C1.C1CN(CCC1C1CCN(CC1)C(=O)C1=C[CH-]C=C1)C(=O)C1=C[CH-]C=C1.[Fe+2].[Fe+2]
• Canonical SMILES: O=C(C1=C[CH-]C=C1)N1CCC(CC1)C1CCN(CC1)C(=O)C1=C[CH-]C=C1.COC(=O)C1=C[CH-]C=C1.COC(=O)C1=C[CH-]C=C1.[Fe+2].[Fe+2]
• InChI: InChI=1S/C22H26N2O2.2C7H7O2.2Fe/c25-21(19-5-1-2-6-19)23-13-9-17(10-14-23)18-11-15-24(16-12-18)22(26)20-7-3-4-8-20;2*1-9-7(8)6-4-2-3-5-6;;/h1-8,17-18H,9-16H2;2*2-5H,1H3;;/q-2;2*-1;2*+2
• InChIKey: WTKIVSLVYFJCEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(λ^2-iron(2+) ion) bis(3-[methoxy(oxo)methane]cyclopenta-2,4-dien-1-ide) 3-{4-[1-(cyclopenta-1,4-dien-3-ide-1-carbonyl)piperidin-4-yl]piperidine-1-carbonyl}cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: bis(λ^2-iron(2+) ion) bis(3-[methoxy(oxo)methane]cyclopenta-2,4-dien-1-ide) 3-{4-[1-(cyclopenta-1,4-dien-3-ide-1-carbonyl)piperidin-4-yl]piperidine-1-carbonyl}cyclopenta-2,4-dien-1-ide
• Synonyms: 1,1′′-([4,4′-Bipiperidine]-1,1′-diyldicarbonyl)bis[1′-(methoxycarbonyl)ferrocene]; 1,1′′-([4,4′-联哌啶]-1,1′-二基二羰基)双[1′-(甲氧羰基)二茂铁]

Database IDs

• CAS Number: 130882-76-7
• MDL Number: MFCD00191789
• PubChem SID: 162241891; 24864393
• PubChem CID: 71311296

CALCULATED PROPERTIES

• Acid pKa: 13.591467
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.06913
• LogD (pH = 7.4): 2.0708122
• Log P: 3.5924
• Molar Refractivity: 103.5506 cm^3
• Polarizability: 39.233208 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 190 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C36H40Fe2N2O6

DETAILS

Sigma Aldrich - 391646

Packaging
25 mg in glass bottle