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Molecule
(1S)-1-[Bis(1,1-Dimethylethyl)Phosphino]-2-[(1S)-1-(Diphenylphosphino)Ethyl]Ferrocene
CAS: 223121-01-5 · C32H40FeP2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 223121-01-5
- Molecular Formula
- C32H40FeP2
- Molecular Mass
- 542.47 g/mol
Identifiers
CAS Registry Number
223121-01-5
SMILES
C[C@@H]([c-]1cccc1P(C(C)(C)C)C(C)(C)C)P(c1ccccc1)c1ccccc1.[Fe+2].c1cc[cH-]c1
InChI Key
YHYNLRXFTNTBNX-FGJQBABTSA-N
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
Names and Synonyms
- (1S)-1-[Bis(1,1-Dimethylethyl)Phosphino]-2-[(1S)-1-(Diphenylphosphino)Ethyl]Ferrocene Systematic Name
- Ferrocene, 1-[bis(1,1-dimethylethyl)phosphino]-2-[(1S)-1-(diphenylphosphino)ethyl]-, (1S)- Synonym
- (1S)-1-[Bis(1,1-dimethylethyl)phosphino]-2-[(1S)-1-(diphenylphosphino)ethyl]ferrocene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 542.47 g/mol | CAS Common Chemistry |
| 542.4650000000001 g/mol | RDKit | |
| 542.465 g/mol | RDKit | |
| 548.513 g/mol | chempirical lib | |
| 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 |
| 8.7066 | RDKit | |
| Molar Refractivity | 157.6169999999996 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3125 | RDKit |
| Exact Mass | 542.19546204 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 542.47 g/mol. Edit any field — others recompute live.
