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Molecule
(2S)-1-[(1S)-1-[Bis(3,5-Dimethylphenyl)Phosphino]Ethyl]-2-(Diphenylphosphino)Ferrocene
CAS: 223121-07-1 · C40H40FeP2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 223121-07-1
- Molecular Formula
- C40H40FeP2
- Molecular Mass
- 638.55 g/mol
Identifiers
CAS Registry Number
223121-07-1
SMILES
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)[C@@H](C)[c-]2cccc2P(c2ccccc2)c2ccccc2)c1.[Fe+2].c1cc[cH-]c1
InChI Key
WXUUGQBFQWHYJL-UJXPALLWSA-N
InChI
InChI=1S/C35H35P2.C5H5.Fe/c1-25-19-26(2)22-32(21-25)36(33-23-27(3)20-28(4)24-33)29(5)34-17-12-18-35(34)37(30-13-8-6-9-14-30)31-15-10-7-11-16-31;1-2-4-5-3-1;/h6-24,29H,1-5H3;1-5H;/q2*-1;+2/t29-;;/m0../s1
Names and Synonyms
- (2S)-1-[(1S)-1-[Bis(3,5-Dimethylphenyl)Phosphino]Ethyl]-2-(Diphenylphosphino)Ferrocene Systematic Name
- Ferrocene, 1-[(1S)-1-[bis(3,5-dimethylphenyl)phosphino]ethyl]-2-(diphenylphosphino)-, (2S)- Synonym
- (2S)-1-[(1S)-1-[Bis(3,5-dimethylphenyl)phosphino]ethyl]-2-(diphenylphosphino)ferrocene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 638.55 g/mol | CAS Common Chemistry |
| 638.5530000000002 g/mol | RDKit | |
| 638.553 g/mol | RDKit | |
| 644.601 g/mol | chempirical lib | |
| Canonical SMILES | C=1C=CC(=CC1)P(C=2C=CC=CC2)[C-]34[CH]5=[CH]6[CH]7=C3(C(P(C=8C=C(C=C(C8)C)C)C=9C=C(C=C(C9)C)C)C)[Fe+2]%10%11%12%136754[CH]=%14[CH]%13=[CH]%12[CH-]%11[CH]%14%10 | CAS Common Chemistry |
| InChI | InChI=1S/C35H35P2.C5H5.Fe/c1-25-19-26(2)22-32(21-25)36(33-23-27(3)20-28(4)24-33)29(5)34-17-12-18-35(34)37(30-13-8-6-9-14-30)31-15-10-7-11-16-31;1-2-4-5-3-1;/h6-24,29H,1-5H3;1-5H;/q2*-1;+2/t29-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WXUUGQBFQWHYJL-UJXPALLWSA-N | CAS Common Chemistry |
| Name | (2S)-1-[(1S)-1-[Bis(3,5-dimethylphenyl)phosphino]ethyl]-2-(diphenylphosphino)ferrocene | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 8.994280000000003 | RDKit |
| 8.9943 | RDKit | |
| Molar Refractivity | 189.21099999999942 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.15 | RDKit |
| Exact Mass | 638.1954620399999 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 = 638.55 g/mol. Edit any field — others recompute live.
