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Tetrakis(Triphenylphosphine)Palladium
CAS: 14221-01-3 | C72H60P4Pd
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14221-01-3
- Molecular Formula
- C72H60P4Pd
- Molecular Mass
- 1155.59 g/mol
Identifiers
CAS Registry Number
14221-01-3
SMILES
[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChI Key
NFHFRUOZVGFOOS-UHFFFAOYSA-N
InChI
InChI=1S/4C18H15P.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h4*1-15H;
Names and Synonyms
- Tetrakis(Triphenylphosphine)Palladium Common Name
- Palladium, tetrakis(triphenylphosphine)-, (T-4)- Synonym
- Palladium, tetrakis(triphenylphosphine)- Synonym
- (T-4)-Tetrakis(triphenylphosphine)palladium Synonym
- Tetrakis(triphenylphosphine)palladium Synonym
- Tetrakis(triphenylphosphine)palladium(0) Synonym
- Pd(PPh3)4 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1155.59 g/mol | CAS Common Chemistry |
| 1155.5880000000002 g/mol | RDKit | |
| 1155.588 g/mol | RDKit | |
| 1157.604 g/mol | chempirical lib | |
| Canonical SMILES | C=1C=CC(=CC1)[P](C=2C=CC=CC2)(C=3C=CC=CC3)[Pd]([P](C=4C=CC=CC4)(C=5C=CC=CC5)C=6C=CC=CC6)([P](C=7C=CC=CC7)(C=8C=CC=CC8)C=9C=CC=CC9)[P](C=%10C=CC=CC%10)(C=%11C=CC=CC%11)C=%12C=CC=CC%12 | CAS Common Chemistry |
| InChI | InChI=1S/4C18H15P.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h4*1-15H; | CAS Common Chemistry |
| InChI Key | InChIKey=NFHFRUOZVGFOOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-105 °C (decomp) | CAS Common Chemistry |
| Name | Tetrakis(triphenylphosphine)palladium | CAS Common Chemistry |
| Heavy Atom Count | 77 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 12 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 13.776699999999979 | RDKit |
| 13.7767 | RDKit | |
| Molar Refractivity | 340.5920000000009 cm³/mol | RDKit |
| Ring Count | 12 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 1154.26803444 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
