| CAS Number | 87314-14-5 |
| Catalog Number | AG004HOU(AGN-PC-0VC7ZF) |
| Chemical Name | Tetrabutylammonium Bis(3,6-dichloro-1,2-benzenedithiolato)nickelate |
| IUPAC Name | 3,6-dichlorobenzene-1,2-dithiolate;nickel(3+);tetrabutylazanium |
| InChI | InChI=1S/C16H36N.2C6H4Cl2S2.Ni/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*7-3-1-2-4(8)6(10)5(3)9;/h5-16H2,1-4H3;2*1-2,9-10H;/q+1;;;+3/p-4 |
| InChI Key | DPTWRZYDNJMUTE-UHFFFAOYSA-J |
| MDL Number | MFCD00274632 |
| Molecular Formula | C28H40Cl4NNiS4 |
| Molecular Weight | 719.3893 |
| SMILES | [Ni+3].[S-]C1=C([S-])C(Cl)=CC=C1Cl.[S-]C1=C([S-])C(Cl)=CC=C1Cl.CCCC[N+](CCCC)(CCCC)CCCC |
| Synonyms | 87314-14-5,
Tetrabutylammonium bis(3,6-dichloro-1,2-benzenedithiolato)nickelate,
MFCD00274632,
Tetrabutylammonium bis(3 6-dichloro-1 2&,
Tetrabutylammonium Bis(3,6-dichloro-1,2-benzenedithiolato)nickel(III) Complex,
T3204,
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| Complexity | 363 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 4 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 718.012162g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 38 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 719.4g/mol |
| Monoisotopic Mass | 716.015113g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 4Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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