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Dicyclohexyl[3,6-Dimethoxy-2′,4′,6′-Tris(1-Methylethyl)[1,1′-Biphenyl]-2-Yl]Phosphine
CAS: 1070663-78-3 | C35H53O2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1070663-78-3
Molecular Formula:
C35H53O2P
Molecular Mass:
536.78 g/mol
Names and Synonyms:
Dicyclohexyl[3,6-Dimethoxy-2′,4′,6′-Tris(1-Methylethyl)[1,1′-Biphenyl]-2-Yl]Phosphine
Phosphine, dicyclohexyl[3,6-dimethoxy-2′,4′,6′-tris(1-methylethyl)[1,1′-biphenyl]-2-yl]-
Dicyclohexyl[3,6-dimethoxy-2′,4′,6′-tris(1-methylethyl)[1,1′-biphenyl]-2-yl]phosphine
BrettPhos
3,6-Dimethoxy-2′,4′,6′-triisopropyl-1,1′-biphenyl-2-yl]dicyclohexylphosphine
2-Dicyclohexylphosphino-3,6-dimethoxy-2′,4′,6′-triisopropyl-1,1′-biphenyl
Dicyclohexyl(2′,4′,6′-triisopropyl-3,6-dimethoxy-[1,1′-biphenyl]-2-yl)phosphine
Identifiers:
SMILES:
COc1ccc(OC)c(P(C2CCCCC2)C2CCCCC2)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChI:
InChI=1S/C35H53O2P/c1-23(2)26-21-29(24(3)4)33(30(22-26)25(5)6)34-31(36-7)19-20-32(37-8)35(34)38(27-15-11-9-12-16-27)28-17-13-10-14-18-28/h19-25,27-28H,9-18H2,1-8H3
Key Properties
Melting Point
191-193 °C @ Solvent: Acetone
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 | 536.78 g/mol | CAS Common Chemistry |
| 536.7810000000003 g/mol | RDKit | |
| 536.378317566 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(OC)C(=C1C=2C(=CC(=CC2C(C)C)C(C)C)C(C)C)P(C3CCCCC3)C4CCCCC4)C | CAS Common Chemistry |
| InChI | InChI=1S/C35H53O2P/c1-23(2)26-21-29(24(3)4)33(30(22-26)25(5)6)34-31(36-7)19-20-32(37-8)35(34)38(27-15-11-9-12-16-27)28-17-13-10-14-18-28/h19-25,27-28H,9-18H2,1-8H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WDVGNXKCFBOKDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 191-193 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | Dicyclohexyl[3,6-dimethoxy-2′,4′,6′-tris(1-methylethyl)[1,1′-biphenyl]-2-yl]phosphine | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 10.513599999999993 | RDKit |
| Molar Refractivity | 167.54899999999955 | RDKit |
