λ2-iron(2+) ion 3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide iodide

• ChemBase ID: 146937
• Molecular Formular: C18H18FeIN
• Molecular Mass: 431.09169
• Monoisotopic Mass: 430.98333508
• SMILES: C[n+]1ccc(cc1)/C=C/C1=C[CH-]C=C1.C1=C[CH-]C=C1.[Fe+2].[I-]
• Canonical SMILES: [CH-]1C=CC=C1.C[n+]1ccc(cc1)/C=C/C1=C[CH-]C=C1.[Fe+2].[I-]
• InChI: InChI=1S/C13H13N.C5H5.Fe.HI/c1-14-10-8-13(9-11-14)7-6-12-4-2-3-5-12;1-2-4-5-3-1;;/h2-11H,1H3;1-5H;;1H/q;-1;+2;/p-1/b7-6+
• InChIKey: GUGIGQHYPSGPPN-ZMVRRDJGSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide iodide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]cyclopenta-2,4-dien-1-ide cyclopentadienide iodide
• Synonyms: trans-4-[2-(1-Ferrocenyl)vinyl]-1-methylpyridinium iodide; 反-4-[2-(1-二茂铁基)乙烯基]-1-甲基吡啶碘化物

Database IDs

• CAS Number: 33197-77-2
• MDL Number: MFCD00192175
• PubChem SID: 162241129; 24864042
• PubChem CID: 71311247

CALCULATED PROPERTIES

• Acid pKa: 13.984879
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.6749599
• LogD (pH = 7.4): -1.67496
• Log P: 0.03502581
• Molar Refractivity: 61.1683 cm^3
• Polarizability: 23.075247 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H12FeIN

DETAILS

Sigma Aldrich - 385670

Packaging
1 g in glass bottle