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Molecule
Ru 535-Bis Tba
CAS: 207347-46-4 · C42H49N7O8RuS2-2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 207347-46-4
- Molecular Formula
- C42H49N7O8RuS2-2
- Molecular Mass
- 945.10 g/mol
Identifiers
CAS Registry Number
207347-46-4
SMILES
CCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C([O-])c1ccnc(-c2cc(C(=O)[O-])ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChI Key
SMPRLEKXAMTEAT-UHFFFAOYSA-K
InChI
InChI=1S/C16H36N.2C12H8N2O4.2CNS.Ru/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h5-16H2,1-4H3;2*1-6H,(H,15,16)(H,17,18);;;/q+1;;;2*-1;+2/p-3
Names and Synonyms
- Ru 535-Bis Tba Synonym
- 1-Butanaminium, N,N,N-tributyl-, hydrogen (OC-6-21)-bis[[2,2′-bipyridine]-4,4′-dicarboxylato(2-)-κN1,κN1′]bis(thiocyanato-κN)ruthenate(4-) (2:2:1) Synonym
- Ruthenate(4-), bis[[2,2′-bipyridine]-4,4′-dicarboxylato(2-)-κN1,κN1′]bis(thiocyanato-κN)-, (OC-6-21)-, bis(N,N,N-tributyl-1-butanaminium) dihydrogen Synonym
- N 719 (dye) Synonym
- N 719 Synonym
- Ruthenium 535bis-TBA Synonym
- Ru 535-bis TBA Synonym
- Dyesol B 2 Dye Synonym
- Dyesol B 2 Synonym
- Ruthenizer 535bis-TBA Synonym
- D 719 Synonym
- Ruthenizer 535bis Synonym
- cis-Bis(isothiocyanato)bis(2,2′-bipyridyl-4,4′-dicarboxylato)ruthenium bistetrabutylammonium Synonym
- N719 Synonym
- Ruthenium N 719 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 945.10 g/mol | CAS Common Chemistry |
| 945.2138499878199 g/mol | RDKit | |
| 945.099 g/mol | RDKit | |
| 950.125 g/mol | chempirical lib | |
| Canonical SMILES | [H+].O=C([O-])C1=CC=[N]2C(=C1)C=3C=C(C=C[N]3[Ru+2]24([N-]=C=S)([N-]=C=S)[N]5=CC=C(C=C5C=6C=C(C=C[N]64)C(=O)[O-])C(=O)[O-])C(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H36N.2C12H8N2O4.2CNS.Ru/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h5-16H2,1-4H3;2*1-6H,(H,15,16)(H,17,18);;;/q+1;;;2*-1;+2/p-3 | CAS Common Chemistry |
| InChI Key | InChIKey=SMPRLEKXAMTEAT-UHFFFAOYSA-K | CAS Common Chemistry |
| Name | Ru 535-bis TBA | CAS Common Chemistry |
| Heavy Atom Count | 60 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 253.85000000000002 Ų | RDKit |
| 253.85 Ų | RDKit | |
| LogP | 5.394200000000006 | RDKit |
| 5.3942 | RDKit | |
| Molar Refractivity | 226.1611999999994 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | -2 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 945.0989999999999 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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| 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 = 945.10 g/mol. Edit any field — others recompute live.
