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Molecule
Tris(2,2′-Bipyridyl)Dichlororuthenium(Ii) Hexahydrate
CAS: 50525-27-4 · C30H36Cl2N6O6Ru
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50525-27-4
- Molecular Formula
- C30H36Cl2N6O6Ru
- Molecular Mass
- 748.63 g/mol
Identifiers
CAS Registry Number
50525-27-4
SMILES
O.O.O.O.O.O.[Cl-].[Cl-].[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChI Key
WHELTKFSBJNBMQ-UHFFFAOYSA-L
InChI
InChI=1S/3C10H8N2.2ClH.6H2O.Ru/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;;;;;;;/h3*1-8H;2*1H;6*1H2;/q;;;;;;;;;;;+2/p-2
Names and Synonyms
- Tris(2,2′-Bipyridyl)Dichlororuthenium(Ii) Hexahydrate Synonym
- Ruthenium(2+), tris(2,2′-bipyridine-κN1,κN1′)-, chloride, hydrate (1:2:6), (OC-6-11)- Synonym
- Ruthenium(2+), tris(2,2′-bipyridine-N,N′)-, dichloride, hexahydrate, (OC-6-11)- Synonym
- Ruthenium(2+), tris(2,2′-bipyridine-κN1,κN1′)-, dichloride, hexahydrate, (OC-6-11)- Synonym
- Tris(2,2′-bipyridyl)ruthenium(II) chloride hexahydrate Synonym
- Tris(2,2′-bipyridine)ruthenium dichloride hexahydrate Synonym
- Tris(2,2′-bipyridyl)dichlororuthenium(II) hexahydrate Synonym
- Tris(bipyridine)ruthenium dichloride hexahydrate Synonym
- Tris(2,2′-bipyridyl)ruthenium(2+) dichloride hexahydrate Synonym
- Tris(2,2′-bipyridine)ruthenium chloride hexahydrate Synonym
- Ru(bpy)3Cl2·6H2O Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 748.63 g/mol | CAS Common Chemistry |
| 753.664 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].O.C=1C=C[N]2=C(C1)C=3C=CC=C[N]3[Ru+2]245([N]=6C=CC=CC6C=7C=CC=C[N]74)[N]=8C=CC=CC8C=9C=CC=C[N]95 | CAS Common Chemistry |
| InChI | InChI=1S/3C10H8N2.2ClH.6H2O.Ru/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;;;;;;;/h3*1-8H;2*1H;6*1H2;/q;;;;;;;;;;;+2/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=WHELTKFSBJNBMQ-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Tris(2,2′-bipyridyl)dichlororuthenium(II) hexahydrate | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 266.3399999999999 Ų | RDKit |
| 266.34 Ų | RDKit | |
| LogP | -4.511899999999987 | RDKit |
| -4.5119 | RDKit | |
| Molar Refractivity | 164.08679999999967 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 748.1116875319999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 748.63 g/mol. Edit any field — others recompute live.
