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Molecule
Cyclopentadienyliron Dicarbonyl Dimer
CAS: 12154-95-9 · C14H10Fe2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 12154-95-9
- Molecular Formula
- C14H10Fe2O4
- Molecular Mass
- 353.92 g/mol
Identifiers
CAS Registry Number
12154-95-9
SMILES
[C-]#[O+].[C-]#[O+].[C-][O-].[C-][O-].[Fe+3].[Fe+3].c1cc[cH-]c1.c1cc[cH-]c1
InChI Key
CIDIJZKXTFILKY-UHFFFAOYSA-N
InChI
InChI=1S/2C5H5.4CO.2Fe/c2*1-2-4-5-3-1;4*1-2;;/h2*1-5H;;;;;;/q2*-1;;;2*-2;2*+3
Names and Synonyms
- Cyclopentadienyliron Dicarbonyl Dimer Common Name
- Iron, di-μ-carbonyldicarbonylbis(η5-2,4-cyclopentadien-1-yl)di-, (Fe-Fe) Synonym
- Cyclopentadienylirondicarbonyl dimer Synonym
- Bis(dicarbonyl-π-cyclopentadienyliron) Synonym
- Dicyclopentadienyltetracarbonyldiiron Synonym
- Bis[dicarbonyl(π-cyclopentadienyl)iron(II)] Synonym
- Tetracarbonylbis(η5-cyclopentadienyl)diiron Synonym
- Bis(dicarbonyl(η5-cyclopentadienyl)iron) Synonym
- Di-μ-carbonyldicarbonylbis[(1,2,3,4,5-η)-2,4-cyclopentadien-1-yl]diiron Synonym
- Di-μ-carbonylbis[carbonyl(η5-cyclopentadienyl)iron] Synonym
- Di-μ-carbonyldicarbonylbis(η5-cyclopentadienyl)diiron Synonym
- Iron, di-μ-carbonyldicarbonyldi-π-cyclopentadienyldi-, (Fe-Fe) Synonym
- Dicyclopentadienyldiiron tetracarbonyl Synonym
- Bis(cyclopentadienyliron dicarbonyl) Synonym
- Bis(cyclopentadienyldicarbonyliron) Synonym
- Bis(π-cyclopentadienylirondicarbonyl) Synonym
- Di-μ-carbonyldicarbonyldi-π-cyclopentadienyldiiron Synonym
- Dicyclopentadienyliron dicarbonyl dimer Synonym
- Cyclopentadienyldicarbonyliron dimer Synonym
- Dicarbonyl-π-cyclopentadienyliron dimer Synonym
- Tetracarbonylbis(cyclopentadienyl)diiron Synonym
- Bis(π-cyclopentadienyldicarbonyliron) Synonym
- Dicarbonylcyclopentadienyliron dimer Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclopentadienyliron_dicarbonyl_dimer | CAS Common Chemistry |
| Canonical SMILES | O#C[Fe+3]123456([C-2](=O)[Fe+3]789%102(C#O)([C-2]1=O)[CH]=%11[CH]%10=[CH]9[CH-]8[CH]%117)[CH]=%12[CH]6=[CH]5[CH-]4[CH]%123 | CAS Common Chemistry |
| InChI | InChI=1S/2C5H5.4CO.2Fe/c2*1-2-4-5-3-1;4*1-2;;/h2*1-5H;;;;;;/q2*-1;;;2*-2;2*+3 | CAS Common Chemistry |
| InChI Key | InChIKey=CIDIJZKXTFILKY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195 °C (decomp) | CAS Common Chemistry |
| Name | Iron, di-μ-carbonyldicarbonylbis(η5-2,4-cyclopentadien-1-yl)di-, (Fe-Fe) | CAS Common Chemistry |
| Molecular Mass | 353.92 g/mol | RDKit |
| 353.9277838 g/mol | RDKit | |
| 370.048 g/mol | chempirical lib | |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 85.92 Ų | RDKit |
| LogP | 0.5155599999999994 | RDKit |
| 0.5156 | RDKit | |
| Molar Refractivity | 58.415000000000035 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 2 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 353.92 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 353.92 g/mol. Edit any field — others recompute live.
