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Molecule
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
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Basic Information
- CAS Registry Number
- 1070663-78-3
- Molecular Formula
- C35H53O2P
- Molecular Mass
- 536.78 g/mol
Identifiers
CAS Registry Number
1070663-78-3
SMILES
COc1ccc(OC)c(P(C2CCCCC2)C2CCCCC2)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChI Key
WDVGNXKCFBOKDF-UHFFFAOYSA-N
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
Names and Synonyms
- Dicyclohexyl[3,6-Dimethoxy-2′,4′,6′-Tris(1-Methylethyl)[1,1′-Biphenyl]-2-Yl]Phosphine Synonym
- Phosphine, dicyclohexyl[3,6-dimethoxy-2′,4′,6′-tris(1-methylethyl)[1,1′-biphenyl]-2-yl]- Synonym
- Dicyclohexyl[3,6-dimethoxy-2′,4′,6′-tris(1-methylethyl)[1,1′-biphenyl]-2-yl]phosphine Synonym
- BrettPhos Synonym
- 3,6-Dimethoxy-2′,4′,6′-triisopropyl-1,1′-biphenyl-2-yl]dicyclohexylphosphine Synonym
- 2-Dicyclohexylphosphino-3,6-dimethoxy-2′,4′,6′-triisopropyl-1,1′-biphenyl Synonym
- Dicyclohexyl(2′,4′,6′-triisopropyl-3,6-dimethoxy-[1,1′-biphenyl]-2-yl)phosphine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 536.78 g/mol | CAS Common Chemistry |
| 536.7810000000003 g/mol | RDKit | |
| 536.781 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 |
| 10.5136 | RDKit | |
| 10.61 | chempirical lib | |
| Molar Refractivity | 167.54899999999955 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6571 | RDKit |
| 0.66 | chempirical lib | |
| Exact Mass | 536.378317566 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 536.78 g/mol. Edit any field — others recompute live.
