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Molecule
Decamethylferrocene
CAS: 12126-50-0 · C20H30Fe
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 12126-50-0
- Molecular Formula
- C20H30Fe
- Molecular Mass
- 326.30 g/mol
Identifiers
CAS Registry Number
12126-50-0
SMILES
Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C.[Fe+2]
InChI Key
SEYZDJPFVVXSRB-UHFFFAOYSA-N
InChI
InChI=1S/2C10H15.Fe/c2*1-6-7(2)9(4)10(5)8(6)3;/h2*1-5H3;/q2*-1;+2
Names and Synonyms
- Decamethylferrocene Synonym
- Ferrocene, 1,1′,2,2′,3,3′,4,4′,5,5′-decamethyl- Synonym
- Ferrocene, decamethyl- Synonym
- 1,1′,2,2′,3,3′,4,4′,5,5′-Decamethylferrocene Synonym
- Permethylferrocene Synonym
- Decamethylferrocene Synonym
- Bis(pentamethylcyclopentadienyl)iron Synonym
- Bis(η5-pentamethylcyclopentadienyl)iron Synonym
- Bis(pentamethylcyclopentadienyl)iron(II) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.30 g/mol | CAS Common Chemistry |
| 326.30499999999995 g/mol | RDKit | |
| 326.305 g/mol | RDKit | |
| 332.353 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Decamethylferrocene | CAS Common Chemistry |
| Canonical SMILES | CC=12C3(C)=C4(C)[C-]5(C)C1(C)[Fe+2]23678945C=%10(C)C9(C)=C8(C)[C-]7(C)C%106C | CAS Common Chemistry |
| InChI | InChI=1S/2C10H15.Fe/c2*1-6-7(2)9(4)10(5)8(6)3;/h2*1-5H3;/q2*-1;+2 | CAS Common Chemistry |
| InChI Key | InChIKey=SEYZDJPFVVXSRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 277-278 °C | CAS Common Chemistry |
| Name | Decamethylferrocene | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.892700000000007 | RDKit |
| 5.8927 | RDKit | |
| Molar Refractivity | 91.44000000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 326.16968846 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 326.30 g/mol. Edit any field — others recompute live.
