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Molecule
(2S)-1-[(4S)-4,5-Dihydro-4-(1-Methylethyl)-2-Oxazolyl]-2-(Diphenylphosphino)Ferrocene
CAS: 163169-29-7 · C28H28FeNOP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 163169-29-7
- Molecular Formula
- C28H28FeNOP
- Molecular Mass
- 481.36 g/mol
Identifiers
CAS Registry Number
163169-29-7
SMILES
CC(C)[C@H]1COC(=C2C=CC=C2P(c2ccccc2)c2ccccc2)[N-]1.[Fe+2].c1cc[cH-]c1
InChI Key
QBVUAVSTWGOOOJ-GHVWMZMZSA-N
InChI
InChI=1S/C23H23NOP.C5H5.Fe/c1-17(2)21-16-25-23(24-21)20-14-9-15-22(20)26(18-10-5-3-6-11-18)19-12-7-4-8-13-19;1-2-4-5-3-1;/h3-15,17,21H,16H2,1-2H3;1-5H;/q2*-1;+2/t21-;;/m1../s1
Names and Synonyms
- (2S)-1-[(4S)-4,5-Dihydro-4-(1-Methylethyl)-2-Oxazolyl]-2-(Diphenylphosphino)Ferrocene Synonym
- Ferrocene, 1-[(4S)-4,5-dihydro-4-(1-methylethyl)-2-oxazolyl]-2-(diphenylphosphino)-, (2S)- Synonym
- Ferrocene, 1-[4,5-dihydro-4-(1-methylethyl)-2-oxazolyl]-2-(diphenylphosphino)-, [S-(R*,R*)]- Synonym
- (2S)-1-[(4S)-4,5-Dihydro-4-(1-methylethyl)-2-oxazolyl]-2-(diphenylphosphino)ferrocene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 481.36 g/mol | CAS Common Chemistry |
| 481.3570000000001 g/mol | RDKit | |
| 481.357 g/mol | RDKit | |
| 486.397 g/mol | chempirical lib | |
| Canonical SMILES | N1=C(OCC1C(C)C)C23=[CH]4[CH]5=[CH]6[C-]2(P(C=7C=CC=CC7)C=8C=CC=CC8)[Fe+2]9%10%11%125463[CH]=%13[CH]%12=[CH]%11[CH-]%10[CH]%139 | CAS Common Chemistry |
| InChI | InChI=1S/C23H23NOP.C5H5.Fe/c1-17(2)21-16-25-23(24-21)20-14-9-15-22(20)26(18-10-5-3-6-11-18)19-12-7-4-8-13-19;1-2-4-5-3-1;/h3-15,17,21H,16H2,1-2H3;1-5H;/q2*-1;+2/t21-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QBVUAVSTWGOOOJ-GHVWMZMZSA-N | CAS Common Chemistry |
| Name | (2S)-1-[(4S)-4,5-Dihydro-4-(1-methylethyl)-2-oxazolyl]-2-(diphenylphosphino)ferrocene | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 23.330000000000002 Ų | RDKit |
| 23.33 Ų | RDKit | |
| LogP | 6.616100000000006 | RDKit |
| 6.6161 | RDKit | |
| 6.4 | chempirical lib | |
| Molar Refractivity | 133.29299999999992 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1786 | RDKit |
| Exact Mass | 481.125788646 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 = 481.36 g/mol. Edit any field — others recompute live.
