λ2-iron(2+) ion bis(pentamethylcyclopenta-2,4-dien-1-ide)

• ChemBase ID: 146999
• Molecular Formular: C20H30Fe
• Molecular Mass: 326.2972
• Monoisotopic Mass: 326.16968846
• SMILES: [Fe+2].CC1=C([C-](C(=C1C)C)C)C.CC1=C([C-](C(=C1C)C)C)C
• Canonical SMILES: C[C-]1C(=C(C(=C1C)C)C)C.C[C-]1C(=C(C(=C1C)C)C)C.[Fe+2]
• InChI: InChI=1S/2C10H15.Fe/c2*1-6-7(2)9(4)10(5)8(6)3;/h2*1-5H3;/q2*-1;+2
• InChIKey: SEYZDJPFVVXSRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(pentamethylcyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(pentamethylcyclopenta-2,4-dien-1-ide)
• Synonyms: Decamethylferrocene; Bis(pentamethylcyclopentadienyl)iron(II); Bis(pentamethylcyclopentadienyl)iron; Decamethylferrocene; 二茂铁; 双(五甲基环戊二烯)铁(II); 双(五甲基环戊二烯)铁; 十甲基二茂铁

Database IDs

• CAS Number: 12126-50-0
• MDL Number: MFCD00058736
• PubChem SID: 162241191; 24863562
• PubChem CID: 50919658

CALCULATED PROPERTIES

• Acid pKa: 16.574366
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7594643
• LogD (pH = 7.4): 2.7594643
• Log P: 4.3233
• Molar Refractivity: 46.921 cm^3
• Polarizability: 17.660542 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: ~280 °C (dec.); 277 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Safety Statements: 22-24/25
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95% (C); 97%
• Grade: technical
• Linear Formula: Fe(C5(CH3)5)2
• Empirical Formula (Hill Notation): C20H30Fe

DETAILS

Sigma Aldrich - 378542

Packaging
1, 5 g in glass bottle