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Molecule
(Sp-5-31)-Dichloro(3-Phenyl-1H-Inden-1-Ylidene)Bis(Tricyclohexylphosphine)Ruthenium
CAS: 250220-36-1 · C51H76Cl2P2Ru
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 250220-36-1
- Molecular Formula
- C51H76Cl2P2Ru
- Molecular Mass
- 923.09 g/mol
Identifiers
CAS Registry Number
250220-36-1
SMILES
C1=CC(C2=C[CH-][CH-]C=C2)=c2ccccc2=1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.[Cl-].[Cl-].[Ru+4]
InChI Key
GQENVXMWULCZBE-UHFFFAOYSA-L
InChI
InChI=1S/2C18H33P.C15H10.2ClH.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;;/h2*16-18H,1-15H2;1-9,11H;2*1H;/q;;-2;;;+4/p-2
Names and Synonyms
- (Sp-5-31)-Dichloro(3-Phenyl-1H-Inden-1-Ylidene)Bis(Tricyclohexylphosphine)Ruthenium Systematic Name
- Ruthenium, dichloro(3-phenyl-1H-inden-1-ylidene)bis(tricyclohexylphosphine)-, (SP-5-31)- Synonym
- (SP-5-31)-Dichloro(3-phenyl-1H-inden-1-ylidene)bis(tricyclohexylphosphine)ruthenium Synonym
- Dichloro(3-phenyl-1H-inden-1-ylidene)bis(tricyclohexylphosphine) ruthenium(II) Synonym
- Umicore M1 Synonym
- (3-Phenyl-1H-indene-1-ylidene)bis(tricyclohexylphosphine)ruthenium dichloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 923.09 g/mol | CAS Common Chemistry |
| 923.0929999999998 g/mol | RDKit | |
| 923.093 g/mol | RDKit | |
| 930.143 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-][Ru+4]([Cl-])(=[C-2]1C=C(C=2C=CC=CC2)C=3C=CC=CC31)([P](C4CCCCC4)(C5CCCCC5)C6CCCCC6)[P](C7CCCCC7)(C8CCCCC8)C9CCCCC9 | CAS Common Chemistry |
| InChI | InChI=1S/2C18H33P.C15H10.2ClH.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;;/h2*16-18H,1-15H2;1-9,11H;2*1H;/q;;-2;;;+4/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=GQENVXMWULCZBE-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | (SP-5-31)-Dichloro(3-phenyl-1H-inden-1-ylidene)bis(tricyclohexylphosphine)ruthenium | CAS Common Chemistry |
| Heavy Atom Count | 56 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 8.629580000000004 | RDKit |
| 8.6296 | RDKit | |
| Molar Refractivity | 237.9789999999989 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7059 | RDKit |
| 0.75 | chempirical lib | |
| Exact Mass | 922.3842803519999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 923.09 g/mol. Edit any field — others recompute live.
