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Molecule
Xphos
CAS: 564483-18-7 · C33H49P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 564483-18-7
- Molecular Formula
- C33H49P
- Molecular Mass
- 476.73 g/mol
Identifiers
CAS Registry Number
564483-18-7
SMILES
CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1
InChI Key
UGOMMVLRQDMAQQ-UHFFFAOYSA-N
InChI
InChI=1S/C33H49P/c1-23(2)26-21-30(24(3)4)33(31(22-26)25(5)6)29-19-13-14-20-32(29)34(27-15-9-7-10-16-27)28-17-11-8-12-18-28/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3
Names and Synonyms
- Xphos Synonym
- 2-Dicyclohexylphosphino-2′,4′,6′-triisoprophylbiphenyl Synonym
- Phosphine, dicyclohexyl[2′,4′,6′-tris(1-methylethyl)[1,1′-biphenyl]-2-yl]- Synonym
- Dicyclohexyl[2′,4′,6′-tris(1-methylethyl)[1,1′-biphenyl]-2-yl]phosphine Synonym
- X-Phos Synonym
- 2-(Dicyclohexylphosphino)-2′,4′,6′-triisopropyl-1,1′-biphenyl Synonym
- 2,,4′,6′-Diisopropyl-1,1′-biphenyl-2-yldicyclohexylphosphine Synonym
- Dicyclohexyl(2′,4′,6′-triisopropylbiphenyl-2-yl)phosphine Synonym
- 2-(Dicyclohexylphosphino)-2′,4′,6′-tri(isopropyl)biphenyl Synonym
- [2′,4′,6′-Triisopropyl-1,1′-biphenyl-2-yl]dicyclohexylphosphine Synonym
- Dicyclohexyl(2′,4′,6′-triisopropyl[1,1′-biphenyl]-2-yl)phosphine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 476.73 g/mol | CAS Common Chemistry |
| 476.7290000000005 g/mol | RDKit | |
| 476.729 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/XPhos | CAS Common Chemistry |
| Canonical SMILES | C1=CC=C(C(=C1)C2=C(C=C(C=C2C(C)C)C(C)C)C(C)C)P(C3CCCCC3)C4CCCCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C33H49P/c1-23(2)26-21-30(24(3)4)33(31(22-26)25(5)6)29-19-13-14-20-32(29)34(27-15-9-7-10-16-27)28-17-11-8-12-18-28/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UGOMMVLRQDMAQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182-184 °C | CAS Common Chemistry |
| Name | X-Phos | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 10.496399999999992 | RDKit |
| 10.4964 | RDKit | |
| 10.41 | chempirical lib | |
| Molar Refractivity | 154.44499999999974 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6364 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 476.357188198 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 |
|---|
200 ppm
180
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20
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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.
External Resources
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MW = 476.73 g/mol. Edit any field — others recompute live.
