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(1S)-1-[Bis(1,1-Dimethylethyl)Phosphino]-2-[(1S)-1-(Diphenylphosphino)Ethyl]Ferrocene
CAS: 223121-01-5 | C32H40FeP2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
223121-01-5
Molecular Formula:
C32H40FeP2
Molecular Mass:
542.47 g/mol
Names and Synonyms:
(1S)-1-[Bis(1,1-Dimethylethyl)Phosphino]-2-[(1S)-1-(Diphenylphosphino)Ethyl]Ferrocene
Ferrocene, 1-[bis(1,1-dimethylethyl)phosphino]-2-[(1S)-1-(diphenylphosphino)ethyl]-, (1S)-
(1S)-1-[Bis(1,1-dimethylethyl)phosphino]-2-[(1S)-1-(diphenylphosphino)ethyl]ferrocene
Identifiers:
SMILES:
C[C@@H]([c-]1cccc1P(C(C)(C)C)C(C)(C)C)P(c1ccccc1)c1ccccc1.[Fe+2].c1cc[cH-]c1
InChI:
InChI=1S/C27H35P2.C5H5.Fe/c1-21(24-19-14-20-25(24)29(26(2,3)4)27(5,6)7)28(22-15-10-8-11-16-22)23-17-12-9-13-18-23;1-2-4-5-3-1;/h8-21H,1-7H3;1-5H;/q2*-1;+2/t21-;;/m0../s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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 | 542.47 g/mol | CAS Common Chemistry |
| 542.4650000000001 g/mol | RDKit | |
| 542.19546204 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)P(C=2C=CC=CC2)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 | CAS Common Chemistry |
| InChI | InChI=1S/C27H35P2.C5H5.Fe/c1-21(24-19-14-20-25(24)29(26(2,3)4)27(5,6)7)28(22-15-10-8-11-16-22)23-17-12-9-13-18-23;1-2-4-5-3-1;/h8-21H,1-7H3;1-5H;/q2*-1;+2/t21-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YHYNLRXFTNTBNX-FGJQBABTSA-N | CAS Common Chemistry |
| Name | (1S)-1-[Bis(1,1-dimethylethyl)phosphino]-2-[(1S)-1-(diphenylphosphino)ethyl]ferrocene | CAS Common Chemistry |
| Heavy Atom Count | 35 | 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 | 8.706600000000005 | RDKit |
| Molar Refractivity | 157.6169999999996 | RDKit |
