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Molecule
(Sp-4-3)-[Bis(1,1-Dimethylethyl)[2′,4′,6′-Tris(1-Methylethyl)[1,1′-Biphenyl]-2-Yl]Phosphine](Methanesulfonato-Κo)[2′-(Methylamino-Κn)[1,1′-Biphenyl]-2-Yl-Κc]Palladium
CAS: 1599466-89-3 · C43H60NO3PPdS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1599466-89-3
- Molecular Formula
- C43H60NO3PPdS
- Molecular Mass
- 808.42 g/mol
Identifiers
CAS Registry Number
1599466-89-3
SMILES
CC(C)c1cc(C(C)C)c(-c2ccccc2P(C(C)(C)C)C(C)(C)C)c(C(C)C)c1.CNc1ccccc1-c1[c-]cccc1.CS(=O)(=O)[O-].[Pd+2]
InChI Key
IANCYBQHWUDLAT-UHFFFAOYSA-M
InChI
InChI=1S/C29H45P.C13H12N.CH4O3S.Pd/c1-19(2)22-17-24(20(3)4)27(25(18-22)21(5)6)23-15-13-14-16-26(23)30(28(7,8)9)29(10,11)12;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-5(2,3)4;/h13-21H,1-12H3;2-7,9-10,14H,1H3;1H3,(H,2,3,4);/q;-1;;+2/p-1
Names and Synonyms
- (Sp-4-3)-[Bis(1,1-Dimethylethyl)[2′,4′,6′-Tris(1-Methylethyl)[1,1′-Biphenyl]-2-Yl]Phosphine](Methanesulfonato-Κo)[2′-(Methylamino-Κn)[1,1′-Biphenyl]-2-Yl-Κc]Palladium Synonym
- Palladium, [bis(1,1-dimethylethyl)[2′,4′,6′-tris(1-methylethyl)[1,1′-biphenyl]-2-yl]phosphine](methanesulfonato-κO)[2′-(methylamino-κN)[1,1′-biphenyl]-2-yl-κC]-, (SP-4-3)- Synonym
- (SP-4-3)-[Bis(1,1-dimethylethyl)[2′,4′,6′-tris(1-methylethyl)[1,1′-biphenyl]-2-yl]phosphine](methanesulfonato-κO)[2′-(methylamino-κN)[1,1′-biphenyl]-2-yl-κC]palladium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 808.42 g/mol | CAS Common Chemistry |
| 808.4180000000002 g/mol | RDKit | |
| 808.418 g/mol | RDKit | |
| 812.443 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)([O-][Pd+2]1([C-]=2C=CC=CC2C=3C=CC=CC3[NH]1C)[P](C4=CC=CC=C4C=5C(=CC(=CC5C(C)C)C(C)C)C(C)C)(C(C)(C)C)C(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C29H45P.C13H12N.CH4O3S.Pd/c1-19(2)22-17-24(20(3)4)27(25(18-22)21(5)6)23-15-13-14-16-26(23)30(28(7,8)9)29(10,11)12;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-5(2,3)4;/h13-21H,1-12H3;2-7,9-10,14H,1H3;1H3,(H,2,3,4);/q;-1;;+2/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=IANCYBQHWUDLAT-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | (SP-4-3)-[Bis(1,1-dimethylethyl)[2′,4′,6′-tris(1-methylethyl)[1,1′-biphenyl]-2-yl]phosphine](methanesulfonato-κO)[2′-(methylamino-κN)[1,1′-biphenyl]-2-yl-κC]palladium | CAS Common Chemistry |
| Heavy Atom Count | 50 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 69.23 Ų | RDKit |
| LogP | 11.782389999999987 | RDKit |
| 11.7824 | RDKit | |
| 12.28 | chempirical lib | |
| Molar Refractivity | 216.08689999999928 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4419 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 807.3066384100001 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 |
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200 ppm
180
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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 = 808.42 g/mol. Edit any field — others recompute live.
