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Molecule
Tris(Triphenylphosphine)Rhodium Carbonyl Hydride
CAS: 17185-29-4 · C55H46OP3Rh
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17185-29-4
- Molecular Formula
- C55H46OP3Rh
- Molecular Mass
- 918.80 g/mol
Identifiers
CAS Registry Number
17185-29-4
SMILES
[C-]#[O+].[H].[Rh].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChI Key
AACIZACVKFEETJ-UHFFFAOYSA-N
InChI
InChI=1S/3C18H15P.CO.Rh.H/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2;;/h3*1-15H;;;
Names and Synonyms
- Tris(Triphenylphosphine)Rhodium Carbonyl Hydride Synonym
- Rhodium, carbonylhydrotris(triphenylphosphine)-, (TB-5-23)- Synonym
- Rhodium, hydrocarbonyltris(triphenylphosphine)- Synonym
- (TB-5-23)-Carbonylhydrotris(triphenylphosphine)rhodium Synonym
- Hydridocarbonyltris(triphenylphosphine)rhodium Synonym
- Carbonylhydrotris(triphenylphosphine)rhodium Synonym
- Carbonylhydridotris(triphenylphosphine)rhodium Synonym
- Tris(triphenylphosphine)rhodiumcarbonylhydride Synonym
- Hydrocarbonyltris(triphenylphosphine)rhodium Synonym
- Hydridocarbonyltris(triphenylphosphine)rhodium(I) Synonym
- trans-Carbonyl(hydrido)tris(triphenylphosphine)rhodium Synonym
- trans-Hydridocarbonyltris(triphenylphosphine)rhodium Synonym
- Tris(triphenylphosphine)carbonylrhodium hydride Synonym
- Rhodium monocarbonyl hydrogen tris(triphenylphosphine) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 918.80 g/mol | CAS Common Chemistry |
| 918.8000000000002 g/mol | RDKit | |
| 918.8 g/mol | RDKit | |
| 921.824 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tris(triphenylphosphine)rhodium_carbonyl_hydride | CAS Common Chemistry |
| Canonical SMILES | [H-][Rh+](C#O)([P](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3)([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 | CAS Common Chemistry |
| InChI | InChI=1S/3C18H15P.CO.Rh.H/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2;;/h3*1-15H;;; | CAS Common Chemistry |
| InChI Key | InChIKey=AACIZACVKFEETJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Carbonylhydridotris(triphenylphosphine)rhodium | CAS Common Chemistry |
| Heavy Atom Count | 60 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 9 | RDKit |
| Topological Polar Surface Area | 19.9 Ų | RDKit |
| LogP | 10.406889999999995 | RDKit |
| 10.4069 | RDKit | |
| Molar Refractivity | 260.4854999999994 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 918.181654982 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 |
|---|
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 = 918.80 g/mol. Edit any field — others recompute live.
