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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
Names and Synonyms:
Xphos
2-Dicyclohexylphosphino-2′,4′,6′-triisoprophylbiphenyl
Phosphine, dicyclohexyl[2′,4′,6′-tris(1-methylethyl)[1,1′-biphenyl]-2-yl]-
Dicyclohexyl[2′,4′,6′-tris(1-methylethyl)[1,1′-biphenyl]-2-yl]phosphine
X-Phos
2-(Dicyclohexylphosphino)-2′,4′,6′-triisopropyl-1,1′-biphenyl
2,,4′,6′-Diisopropyl-1,1′-biphenyl-2-yldicyclohexylphosphine
Dicyclohexyl(2′,4′,6′-triisopropylbiphenyl-2-yl)phosphine
2-(Dicyclohexylphosphino)-2′,4′,6′-tri(isopropyl)biphenyl
[2′,4′,6′-Triisopropyl-1,1′-biphenyl-2-yl]dicyclohexylphosphine
Dicyclohexyl(2′,4′,6′-triisopropyl[1,1′-biphenyl]-2-yl)phosphine
Identifiers:
SMILES:
CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1
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
Key Properties
Melting Point
182-184 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 476.73 g/mol | CAS Common Chemistry |
| 476.7290000000005 g/mol | RDKit | |
| 476.357188198 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 |
| XPhos | 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 |
| Molar Refractivity | 154.44499999999974 | RDKit |
