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(2S)-1-[(4S)-4,5-Dihydro-4-(1-Methylethyl)-2-Oxazolyl]-2-(Diphenylphosphino)Ferrocene
CAS: 163169-29-7 | C28H28FeNOP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
163169-29-7
Molecular Formula:
C28H28FeNOP
Molecular Mass:
481.36 g/mol
Names and Synonyms:
(2S)-1-[(4S)-4,5-Dihydro-4-(1-Methylethyl)-2-Oxazolyl]-2-(Diphenylphosphino)Ferrocene
Ferrocene, 1-[(4S)-4,5-dihydro-4-(1-methylethyl)-2-oxazolyl]-2-(diphenylphosphino)-, (2S)-
Ferrocene, 1-[4,5-dihydro-4-(1-methylethyl)-2-oxazolyl]-2-(diphenylphosphino)-, [S-(R*,R*)]-
(2S)-1-[(4S)-4,5-Dihydro-4-(1-methylethyl)-2-oxazolyl]-2-(diphenylphosphino)ferrocene
Identifiers:
SMILES:
CC(C)[C@H]1COC(=C2C=CC=C2P(c2ccccc2)c2ccccc2)[N-]1.[Fe+2].c1cc[cH-]c1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 481.36 g/mol | CAS Common Chemistry |
| 481.3570000000001 g/mol | RDKit | |
| 481.125788646 g/mol | RDKit | |
| 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 |
| LogP | 6.616100000000006 | RDKit |
| Molar Refractivity | 133.29299999999992 | RDKit |
