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Molecule
[2′-(Amino-Κn)[1,1′-Biphenyl]-2-Yl-Κc][[5-(Diphenylphosphino)-9,9-Dimethyl-9H-Xanthen-4-Yl]Diphenylphosphine-Κp](Methanesulfonato-Κo)Palladium
CAS: 1445085-97-1 · C52H45NO4P2PdS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1445085-97-1
- Molecular Formula
- C52H45NO4P2PdS
- Molecular Mass
- 948.37 g/mol
Identifiers
CAS Registry Number
1445085-97-1
SMILES
CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.CS(=O)(=O)[O-].Nc1ccccc1-c1[c-]cccc1.[Pd+2]
InChI Key
OIQIZOZMASPGRN-UHFFFAOYSA-M
InChI
InChI=1S/C39H32OP2.C12H10N.CH4O3S.Pd/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h3-28H,1-2H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;+2/p-1
Names and Synonyms
- [2′-(Amino-Κn)[1,1′-Biphenyl]-2-Yl-Κc][[5-(Diphenylphosphino)-9,9-Dimethyl-9H-Xanthen-4-Yl]Diphenylphosphine-Κp](Methanesulfonato-Κo)Palladium Synonym
- Palladium, [2′-(amino-κN)[1,1′-biphenyl]-2-yl-κC][[5-(diphenylphosphino)-9,9-dimethyl-9H-xanthen-4-yl]diphenylphosphine-κP](methanesulfonato-κO)- Synonym
- [2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC][[5-(diphenylphosphino)-9,9-dimethyl-9H-xanthen-4-yl]diphenylphosphine-κP](methanesulfonato-κO)palladium Synonym
- Xantphos Pd G3 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 948.37 g/mol | CAS Common Chemistry |
| 952.395 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)([O-][Pd+2]1([C-]=2C=CC=CC2C=3C=CC=CC3[NH2]1)[P](C=4C=CC=CC4)(C=5C=CC=CC5)C=6C=CC=C7C6OC=8C(=CC=CC8C7(C)C)P(C=9C=CC=CC9)C=%10C=CC=CC%10)C | CAS Common Chemistry |
| InChI | InChI=1S/C39H32OP2.C12H10N.CH4O3S.Pd/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h3-28H,1-2H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;+2/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=OIQIZOZMASPGRN-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | [2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC][[5-(diphenylphosphino)-9,9-dimethyl-9H-xanthen-4-yl]diphenylphosphine-κP](methanesulfonato-κO)palladium | CAS Common Chemistry |
| Heavy Atom Count | 61 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 8 | RDKit |
| Topological Polar Surface Area | 92.45 Ų | RDKit |
| LogP | 9.529490000000004 | RDKit |
| 9.5295 | RDKit | |
| 10.4 | chempirical lib | |
| Molar Refractivity | 253.24559999999937 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 947.15793918 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 = 948.37 g/mol. Edit any field — others recompute live.
