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Molecule
(Sp-4-4)-[2-[2-(Amino-Κn)Ethyl]Phenyl-Κc]Chloro[Dicyclohexyl(2′,6′-Dimethoxy[1,1′-Biphenyl]-2-Yl)Phosphine-Κp]Palladium
CAS: 1028206-58-7 · C34H45ClNO2PPd
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1028206-58-7
- Molecular Formula
- C34H45ClNO2PPd
- Molecular Mass
- 672.59 g/mol
Identifiers
CAS Registry Number
1028206-58-7
SMILES
COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.NCCc1[c-]cccc1.[Cl-].[Pd+2]
InChI Key
RUWSWVWKRCXWAA-UHFFFAOYSA-M
InChI
InChI=1S/C26H35O2P.C8H10N.ClH.Pd/c1-27-23-17-11-18-24(28-2)26(23)22-16-9-10-19-25(22)29(20-12-5-3-6-13-20)21-14-7-4-8-15-21;9-7-6-8-4-2-1-3-5-8;;/h9-11,16-21H,3-8,12-15H2,1-2H3;1-4H,6-7,9H2;1H;/q;-1;;+2/p-1
Names and Synonyms
- (Sp-4-4)-[2-[2-(Amino-Κn)Ethyl]Phenyl-Κc]Chloro[Dicyclohexyl(2′,6′-Dimethoxy[1,1′-Biphenyl]-2-Yl)Phosphine-Κp]Palladium Systematic Name
- Palladium, [2-[2-(amino-κN)ethyl]phenyl-κC]chloro[dicyclohexyl(2′,6′-dimethoxy[1,1′-biphenyl]-2-yl)phosphine-κP]-, (SP-4-4)- Synonym
- (SP-4-4)-[2-[2-(Amino-κN)ethyl]phenyl-κC]chloro[dicyclohexyl(2′,6′-dimethoxy[1,1′-biphenyl]-2-yl)phosphine-κP]palladium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 672.59 g/mol | CAS Common Chemistry |
| 672.5860000000006 g/mol | RDKit | |
| 672.586 g/mol | RDKit | |
| 676.615 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-][Pd+2]1([C-]=2C=CC=CC2CC[NH2]1)[P](C3=CC=CC=C3C=4C(OC)=CC=CC4OC)(C5CCCCC5)C6CCCCC6 | CAS Common Chemistry |
| InChI | InChI=1S/C26H35O2P.C8H10N.ClH.Pd/c1-27-23-17-11-18-24(28-2)26(23)22-16-9-10-19-25(22)29(20-12-5-3-6-13-20)21-14-7-4-8-15-21;9-7-6-8-4-2-1-3-5-8;;/h9-11,16-21H,3-8,12-15H2,1-2H3;1-4H,6-7,9H2;1H;/q;-1;;+2/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=RUWSWVWKRCXWAA-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 176 °C (decomp) | CAS Common Chemistry |
| Name | (SP-4-4)-[2-[2-(Amino-κN)ethyl]phenyl-κC]chloro[dicyclohexyl(2′,6′-dimethoxy[1,1′-biphenyl]-2-yl)phosphine-κP]palladium | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
| 44.48 Ų | RDKit | |
| LogP | 5.132890000000003 | RDKit |
| 5.1329 | RDKit | |
| Molar Refractivity | 163.31839999999966 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4706 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 671.19112999 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 |
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200 ppm
180
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40
20
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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 = 672.59 g/mol. Edit any field — others recompute live.
