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Molecule
(Sp-4-4)-[2-[2-(Amino-Κn)Ethyl]Phenyl-Κc][[2′,6′-Bis(1-Methylethoxy)[1,1′-Biphenyl]-2-Yl]Dicyclohexylphosphine-Κp]Chloropalladium
CAS: 1028206-60-1 · C38H53ClNO2PPd
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1028206-60-1
- Molecular Formula
- C38H53ClNO2PPd
- Molecular Mass
- 728.69 g/mol
Identifiers
CAS Registry Number
1028206-60-1
SMILES
CC(C)Oc1cccc(OC(C)C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.NCCc1[c-]cccc1.[Cl-].[Pd+2]
InChI Key
ZBIAIXFGBSQSTB-UHFFFAOYSA-M
InChI
InChI=1S/C30H43O2P.C8H10N.ClH.Pd/c1-22(2)31-27-19-13-20-28(32-23(3)4)30(27)26-18-11-12-21-29(26)33(24-14-7-5-8-15-24)25-16-9-6-10-17-25;9-7-6-8-4-2-1-3-5-8;;/h11-13,18-25H,5-10,14-17H2,1-4H3;1-4H,6-7,9H2;1H;/q;-1;;+2/p-1
Names and Synonyms
- (Sp-4-4)-[2-[2-(Amino-Κn)Ethyl]Phenyl-Κc][[2′,6′-Bis(1-Methylethoxy)[1,1′-Biphenyl]-2-Yl]Dicyclohexylphosphine-Κp]Chloropalladium Systematic Name
- Palladium, [2-[2-(amino-κN)ethyl]phenyl-κC][[2′,6′-bis(1-methylethoxy)[1,1′-biphenyl]-2-yl]dicyclohexylphosphine-κP]chloro-, (SP-4-4)- Synonym
- (SP-4-4)-[2-[2-(Amino-κN)ethyl]phenyl-κC][[2′,6′-bis(1-methylethoxy)[1,1′-biphenyl]-2-yl]dicyclohexylphosphine-κP]chloropalladium Synonym
- Ruphos palladium (II) phenethylamine chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 728.69 g/mol | CAS Common Chemistry |
| 728.6940000000004 g/mol | RDKit | |
| 728.694 g/mol | RDKit | |
| 732.723 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-][Pd+2]1([C-]=2C=CC=CC2CC[NH2]1)[P](C3=CC=CC=C3C=4C(OC(C)C)=CC=CC4OC(C)C)(C5CCCCC5)C6CCCCC6 | CAS Common Chemistry |
| InChI | InChI=1S/C30H43O2P.C8H10N.ClH.Pd/c1-22(2)31-27-19-13-20-28(32-23(3)4)30(27)26-18-11-12-21-29(26)33(24-14-7-5-8-15-24)25-16-9-6-10-17-25;9-7-6-8-4-2-1-3-5-8;;/h11-13,18-25H,5-10,14-17H2,1-4H3;1-4H,6-7,9H2;1H;/q;-1;;+2/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZBIAIXFGBSQSTB-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | (SP-4-4)-[2-[2-(Amino-κN)ethyl]phenyl-κC][[2′,6′-bis(1-methylethoxy)[1,1′-biphenyl]-2-yl]dicyclohexylphosphine-κP]chloropalladium | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
| 44.48 Ų | RDKit | |
| LogP | 6.690090000000007 | RDKit |
| 6.6901 | RDKit | |
| Molar Refractivity | 181.7423999999994 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5263 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 727.2537302460001 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
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 = 728.69 g/mol. Edit any field — others recompute live.
