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Molecule
Sl-J009-1
CAS: 158923-11-6 · C32H52FeP2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 158923-11-6
- Molecular Formula
- C32H52FeP2
- Molecular Mass
- 554.56 g/mol
Identifiers
CAS Registry Number
158923-11-6
SMILES
C[C@H]([c-]1cccc1P(C1CCCCC1)C1CCCCC1)P(C(C)(C)C)C(C)(C)C.[Fe+2].c1cc[cH-]c1
InChI Key
XUGHPTFNSLEKBM-GHVWMZMZSA-N
InChI
InChI=1S/C27H47P2.C5H5.Fe/c1-21(29(26(2,3)4)27(5,6)7)24-19-14-20-25(24)28(22-15-10-8-11-16-22)23-17-12-9-13-18-23;1-2-4-5-3-1;/h14,19-23H,8-13,15-18H2,1-7H3;1-5H;/q2*-1;+2/t21-;;/m1../s1
Names and Synonyms
- Sl-J009-1 Synonym
- Ferrocene, 1-[(1R)-1-[bis(1,1-dimethylethyl)phosphino]ethyl]-2-(dicyclohexylphosphino)-, (2R)- Synonym
- Ferrocene, 1-[1-[bis(1,1-dimethylethyl)phosphino]ethyl]-2-(dicyclohexylphosphino)-, [R-(R*,R*)]- Synonym
- (2R)-1-[(1R)-1-[Bis(1,1-dimethylethyl)phosphino]ethyl]-2-(dicyclohexylphosphino)ferrocene Synonym
- [(R)-1-[(S)-2-(dicyclohexylphosphino)ferrocenyl]ethyl]di-tert-butylphosphine Synonym
- (R)-(-)-1-[(S)-2-(Dicyclohexylphosphino)ferrocenyl]ethyl-di-tert-butylphosphine Synonym
- CyPFt-Bu Synonym
- Josiphos SL-J009-1 Synonym
- SL-J009-1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 554.56 g/mol | CAS Common Chemistry |
| 554.5610000000003 g/mol | RDKit | |
| 554.561 g/mol | RDKit | |
| 560.609 g/mol | chempirical lib | |
| Canonical SMILES | P(C1CCCCC1)(C2CCCCC2)[C-]34[CH]5=[CH]6[CH]7=C3(C(P(C(C)(C)C)C(C)(C)C)C)[Fe+2]89%10%116754[CH]=%12[CH]%11=[CH]%10[CH-]9[CH]%128 | CAS Common Chemistry |
| InChI | InChI=1S/C27H47P2.C5H5.Fe/c1-21(29(26(2,3)4)27(5,6)7)24-19-14-20-25(24)28(22-15-10-8-11-16-22)23-17-12-9-13-18-23;1-2-4-5-3-1;/h14,19-23H,8-13,15-18H2,1-7H3;1-5H;/q2*-1;+2/t21-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XUGHPTFNSLEKBM-GHVWMZMZSA-N | CAS Common Chemistry |
| Name | SL-J009-1 | 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 | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 10.720999999999991 | RDKit |
| 10.721 | RDKit | |
| Molar Refractivity | 159.21099999999964 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6875 | RDKit |
| 0.75 | chempirical lib | |
| Exact Mass | 554.289362424 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 554.56 g/mol. Edit any field — others recompute live.
