bis(λ2-iron(2+) ion) 3-(3-{[3-(cyclopenta-1,4-dien-3-id-1-yl)propanoyl]oxy}-3-oxopropyl)cyclopenta-2,4-dien-1-ide bis(cyclopenta-2,4-dien-1-ide)

• ChemBase ID: 157458
• Molecular Formular: C26H26Fe2O3
• Molecular Mass: 498.17284
• Monoisotopic Mass: 498.05806969
• SMILES: C1=C[CH-]C=C1.C1=C[CH-]C=C1.C1(=C[CH-]C=C1)CCC(=O)OC(=O)CCC1=C[CH-]C=C1.[Fe+2].[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.[CH-]1C=CC=C1.O=C(OC(=O)CCC1=C[CH-]C=C1)CCC1=C[CH-]C=C1.[Fe+2].[Fe+2]
• InChI: InChI=1S/C16H16O3.2C5H5.2Fe/c17-15(11-9-13-5-1-2-6-13)19-16(18)12-10-14-7-3-4-8-14;2*1-2-4-5-3-1;;/h1-8H,9-12H2;2*1-5H;;/q-2;2*-1;2*+2
• InChIKey: HVXHXJDGQBAYEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(λ^2-iron(2+) ion) 3-(3-{[3-(cyclopenta-1,4-dien-3-id-1-yl)propanoyl]oxy}-3-oxopropyl)cyclopenta-2,4-dien-1-ide bis(cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: bis(λ^2-iron(2+) ion) 3-(3-{[3-(cyclopenta-1,4-dien-3-id-1-yl)propanoyl]oxy}-3-oxopropyl)cyclopenta-2,4-dien-1-ide bis(cyclopentadienide)
• Synonyms: 1,1′′-[Oxybis(3-oxo-3,1-propanediyl)]bis-ferrocene; 3-Ferrocenylpropionic anhydride

Database IDs

• CAS Number: 132098-76-1
• MDL Number: MFCD18071429
• PubChem SID: 162251595
• PubChem CID: 71312507

CALCULATED PROPERTIES

• Acid pKa: 15.78929
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7566857
• LogD (pH = 7.4): 2.7566857
• Log P: 4.5016
• Molar Refractivity: 72.0418 cm^3
• Polarizability: 28.587307 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38-41
• Safety Statements: 36/37
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (C)
• Empirical Formula (Hill Notation): C26H26Fe2O3