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Molecule
((-)-1,2-Bis(2R,5R-2,5-Dimethylphospholano)Benzene)(1,5-Cyclooctadiene)Rhodium(I) Tetrafluoroborate
CAS: 210057-23-1 · C26H40BF4P2Rh
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 210057-23-1
- Molecular Formula
- C26H40BF4P2Rh
- Molecular Mass
- 604.26 g/mol
Identifiers
CAS Registry Number
210057-23-1
SMILES
C1=CCCC=CCC1.C[C@@H]1CC[C@@H](C)P1c1ccccc1P1[C@H](C)CC[C@H]1C.F[B-](F)(F)F.[Rh+]
InChI Key
FKGVQOXVEDXEEW-DBMWKRJKSA-N
InChI
InChI=1S/C18H28P2.C8H12.BF4.Rh/c1-13-9-10-14(2)19(13)17-7-5-6-8-18(17)20-15(3)11-12-16(20)4;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h5-8,13-16H,9-12H2,1-4H3;1-2,7-8H,3-6H2;;/q;;-1;+1/t13-,14-,15-,16-;;;/m1.../s1
Names and Synonyms
- ((-)-1,2-Bis(2R,5R-2,5-Dimethylphospholano)Benzene)(1,5-Cyclooctadiene)Rhodium(I) Tetrafluoroborate Synonym
- Rhodium(1+), [(1,2,5,6-η)-1,5-cyclooctadiene][(2R,2′R,5R,5′R)-1,1′-(1,2-phenylene)bis[2,5-dimethylphospholane-κP]]-, tetrafluoroborate(1-) (1:1) Synonym
- Rhodium(1+), [(1,2,5,6-η)-1,5-cyclooctadiene][(2R,2′R,5R,5′R)-1,1′-(1,2-phenylene)bis[2,5-dimethylphospholane-κP]]-, tetrafluoroborate(1-) Synonym
- ((-)-1,2-Bis(2R,5R-2,5-dimethylphospholano)benzene)(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 604.26 g/mol | CAS Common Chemistry |
| 604.2640000000001 g/mol | RDKit | |
| 604.264 g/mol | RDKit | |
| 608.294 g/mol | chempirical lib | |
| Canonical SMILES | [F-][B+3]([F-])([F-])[F-].C=1C=CC2=C(C1)[P]3(C(C)CCC3C)[Rh+]456([CH]=7CC[CH]6=[CH]5CC[CH]74)[P]28C(C)CCC8C | CAS Common Chemistry |
| InChI | InChI=1S/C18H28P2.C8H12.BF4.Rh/c1-13-9-10-14(2)19(13)17-7-5-6-8-18(17)20-15(3)11-12-16(20)4;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h5-8,13-16H,9-12H2,1-4H3;1-2,7-8H,3-6H2;;/q;;-1;+1/t13-,14-,15-,16-;;;/m1.../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FKGVQOXVEDXEEW-DBMWKRJKSA-N | CAS Common Chemistry |
| Name | ((-)-1,2-Bis(2R,5R-2,5-dimethylphospholano)benzene)(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 9.0129 | RDKit |
| Molar Refractivity | 142.7999999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6154 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 604.1689468200001 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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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 = 604.26 g/mol. Edit any field — others recompute live.
