λ2-iron(2+) ion bis(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-ide)

• ChemBase ID: 151595
• Molecular Formular: C18H26Fe
• Molecular Mass: 298.24404
• Monoisotopic Mass: 298.13838833
• SMILES: CC1=C(C(=C(C)[CH-]1)C)C.CC1=C(C(=C(C)[CH-]1)C)C.[Fe+2]
• Canonical SMILES: CC1=C(C)C(=C([CH-]1)C)C.CC1=C(C)C(=C([CH-]1)C)C.[Fe+2]
• InChI: InChI=1S/2C9H13.Fe/c2*1-6-5-7(2)9(4)8(6)3;/h2*5H,1-4H3;/q2*-1;+2
• InChIKey: VSUTUDRPAASKEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-ide)
• Synonyms: Octamethylferrocene; Bis(tetramethylcyclopentadienyl)iron(II); 双(四甲基环戊二烯)铁(II)

Database IDs

• CAS Number: 59568-28-4
• MDL Number: MFCD01862457
• PubChem SID: 162245747; 24880032
• PubChem CID: 50919677

CALCULATED PROPERTIES

• Acid pKa: 16.327389
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.472445
• LogD (pH = 7.4): 2.472445
• Log P: 4.1168
• Molar Refractivity: 41.8798 cm^3
• Polarizability: 15.815795 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-160 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C18H26Fe

DETAILS

Sigma Aldrich - 562416

Packaging
1 g in glass bottle
Application

• Catalyst for alkyd paint drying via mediation of auto-oxidation reactions1
• Electron donor in photoinduced electron-transfer reduction reactions controlled by conformational distortion2
• Electrocatalytical hydrogen peroxide and glucose sensor3
• Used for inter- and intramolecular quenching of the lowest singlet excited state of porphyrins4