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Molecule
(1S)-1-[Bis(1,1-Dimethylethyl)Phosphino]-2-[(1S)-1-[Bis(2-Methylphenyl)Phosphino]Ethyl]Ferrocene
CAS: 849924-77-2 · C34H44FeP2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 849924-77-2
- Molecular Formula
- C34H44FeP2
- Molecular Mass
- 570.52 g/mol
Identifiers
CAS Registry Number
849924-77-2
SMILES
Cc1ccccc1P(c1ccccc1C)[C@@H](C)[c-]1cccc1P(C(C)(C)C)C(C)(C)C.[Fe+2].c1cc[cH-]c1
InChI Key
MAQJSOBHAZTNFV-IFUPQEAVSA-N
InChI
InChI=1S/C29H39P2.C5H5.Fe/c1-21-15-10-12-18-25(21)30(26-19-13-11-16-22(26)2)23(3)24-17-14-20-27(24)31(28(4,5)6)29(7,8)9;1-2-4-5-3-1;/h10-20,23H,1-9H3;1-5H;/q2*-1;+2/t23-;;/m0../s1
Names and Synonyms
- (1S)-1-[Bis(1,1-Dimethylethyl)Phosphino]-2-[(1S)-1-[Bis(2-Methylphenyl)Phosphino]Ethyl]Ferrocene Systematic Name
- Ferrocene, 1-[bis(1,1-dimethylethyl)phosphino]-2-[(1S)-1-[bis(2-methylphenyl)phosphino]ethyl]-, (1S)- Synonym
- (1S)-1-[Bis(1,1-dimethylethyl)phosphino]-2-[(1S)-1-[bis(2-methylphenyl)phosphino]ethyl]ferrocene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 570.52 g/mol | CAS Common Chemistry |
| 570.5190000000002 g/mol | RDKit | |
| 570.519 g/mol | RDKit | |
| 576.567 g/mol | chempirical lib | |
| Canonical SMILES | C=1C=CC(=C(C1)P(C=2C=CC=CC2C)C(C)C34=[CH]5[CH]6=[CH]7[C-]3(P(C(C)(C)C)C(C)(C)C)[Fe+2]89%10%116574[CH]=%12[CH]%11=[CH]%10[CH-]9[CH]%128)C | CAS Common Chemistry |
| InChI | InChI=1S/C29H39P2.C5H5.Fe/c1-21-15-10-12-18-25(21)30(26-19-13-11-16-22(26)2)23(3)24-17-14-20-27(24)31(28(4,5)6)29(7,8)9;1-2-4-5-3-1;/h10-20,23H,1-9H3;1-5H;/q2*-1;+2/t23-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MAQJSOBHAZTNFV-IFUPQEAVSA-N | CAS Common Chemistry |
| Name | (1S)-1-[Bis(1,1-dimethylethyl)phosphino]-2-[(1S)-1-[bis(2-methylphenyl)phosphino]ethyl]ferrocene | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 9.323440000000002 | RDKit |
| 9.3234 | RDKit | |
| Molar Refractivity | 167.09099999999953 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3529 | RDKit |
| Exact Mass | 570.2267621679999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 570.52 g/mol. Edit any field — others recompute live.
