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Molecule
Tris(4,7-Diphenyl-1,10-Phenanthroline)Ruthenium Dichloride
CAS: 36309-88-3 · C72H48Cl2N6Ru
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 36309-88-3
- Molecular Formula
- C72H48Cl2N6Ru
- Molecular Mass
- 1169.19 g/mol
Identifiers
CAS Registry Number
36309-88-3
SMILES
[Cl-].[Cl-].[Ru+2].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChI Key
SKZWFYFFTOHWQP-UHFFFAOYSA-L
InChI
InChI=1S/3C24H16N2.2ClH.Ru/c3*1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;;;/h3*1-16H;2*1H;/q;;;;;+2/p-2
Names and Synonyms
- Tris(4,7-Diphenyl-1,10-Phenanthroline)Ruthenium Dichloride Systematic Name
- Ruthenium(2+), tris(4,7-diphenyl-1,10-phenanthroline-κN1,κN10)-, chloride (1:2), (OC-6-11)- Synonym
- Ruthenium(2+), tris(4,7-diphenyl-1,10-phenanthroline-N1,N10)-, dichloride, (OC-6-11)- Synonym
- Ruthenium(2+), tris(4,7-diphenyl-1,10-phenanthroline-κN1,κN10)-, dichloride, (OC-6-11)- Synonym
- 1,10-Phenanthroline, 4,7-diphenyl-, ruthenium complex Synonym
- Tris(4,7-diphenyl-1,10-phenanthroline)ruthenium(2+) dichloride Synonym
- Tris(4,7-diphenyl-1,10-phenanthroline)ruthenium dichloride Synonym
- Tris(4,7-diphenyl-1,10-phenanthroline)ruthenium(II) chloride Synonym
- Tris(4,7-diphenyl-1,10-phenanthroline)ruthenium(II) dichloride Synonym
- Ruthenium (II) tris(4,7-diphenyl-1,10-phenanthroline) dichloride Synonym
- RuDPP Synonym
- Tris(bathophenanthroline)ruthenium(2+) chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1169.19 g/mol | CAS Common Chemistry |
| 1169.194 g/mol | RDKit | |
| 1174.228 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].C=1C=CC(=CC1)C=2C=C[N]3=C4C2C=CC=5C(=CC=[N](C54)[Ru+2]367([N]=8C=CC(C=9C=CC=CC9)=C%10C=CC=%11C(=CC=[N]6C%11C%108)C=%12C=CC=CC%12)[N]=%13C=CC(C=%14C=CC=CC%14)=C%15C=CC=%16C(=CC=[N]7C%16C%15%13)C=%17C=CC=CC%17)C=%18C=CC=CC%18 | CAS Common Chemistry |
| InChI | InChI=1S/3C24H16N2.2ClH.Ru/c3*1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;;;/h3*1-16H;2*1H;/q;;;;;+2/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=SKZWFYFFTOHWQP-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Tris(4,7-diphenyl-1,10-phenanthroline)ruthenium dichloride | CAS Common Chemistry |
| Heavy Atom Count | 81 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 15 | RDKit |
| Topological Polar Surface Area | 77.34 Ų | RDKit |
| 74.16 Ų | chempirical lib | |
| LogP | 12.356499999999981 | RDKit |
| 12.3565 | RDKit | |
| 11.39 | chempirical lib | |
| Molar Refractivity | 323.7480000000007 cm³/mol | RDKit |
| Ring Count | 15 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 1168.2361001959998 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
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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 = 1169.19 g/mol. Edit any field — others recompute live.
