Nickelate(4-), [22-[[(4-sulfophenyl)amino]sulfonyl]-29H,31H-phthalocyanine-1,8,15-trisulfonato(6-)-kappaN29,kappaN30,kappaN31,kappaN32]-, hydrogen (1:4), (SP-4-2)-
Basic information
- CAS
70729-79-2- Standard SMILES
O=S(=O)([O-])c1ccc(NS(=O)(=O)c2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cccc(S(=O)(=O)[O-])c52)-c2cccc(S(=O)(=O)[O-])c2-4)c2cccc(S(=O)(=O)[O-])c32)cc1.[H+].[H+].[H+].[H+].[Ni+2]- InChIKey
MUZVDXSUBSNMIZ-UHFFFAOYSA-N- Molecular formula
- C38H21N9NiO14S5
- Average molar mass
- 1,046.7 g/mol
- Monoisotopic mass
- 1,044.916494
Names & identifiers
- Preferred name
- Nickelate(4-), [22-[[(4-sulfophenyl)amino]sulfonyl]-29H,31H-phthalocyanine-1,8,15-trisulfonato(6-)-kappaN29,kappaN30,kappaN31,kappaN32]-, hydrogen (1:4), (SP-4-2)-
- IUPAC
- hydron;nickel(2+);32-[(4-sulfonatophenyl)sulfamoyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23-trisulfonate
Names & synonyms
70729-79-2Nickelate(4-), (22-(((4-sulfophenyl)amino)sulfonyl)-29H,31H-phthalocyanine-1,8,15-trisulfonato(6-)-kappaN29,kappaN30,kappaN31,kappaN32)-, hydrogen (1:4), (SP-4-2)-Nickelate(4-), (22-(((4-sulfophenyl)amino)sulfonyl)-29H,31H-phthalocyanine-1,8,15-trisulfonato(6-)-kappaN29,kappaN30,kappaN31,kappaN32)-, tetrahydrogen, (SP-4-2)-Nickelate(4-), [22-[[(4-sulfophenyl)amino]sulfonyl]-29H,31H-phthalocyanine-1,8,15-trisulfonato(6-)-kappaN29,kappaN30,kappaN31,kappaN32]-, hydrogen (1:4), (SP-4-2)-RefChem:854074Nickelate(4-), [22-[[(4-sulfophenyl)amino]sulfonyl]-29H,31H-phthalocyanine-1,8,15-trisulfonato(6-)-.kappa.N29,.kappa.N30,.kappa.N31,.kappa.N32]-, hydrogen (1:4), (SP-4-2)-
Database identifiers
- CAS
70729-79-2- PubChem CID
- 90659656
Properties
Computed structural properties
- Topological polar surface area
- 393 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 3
- Heavy atoms
- 67
- Formal charge
- 0
- Complexity
- 2,740
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationNickelate(4-), [22-[[(4-sulfophenyl)amino]sulfonyl]-29H,31H-phthalocyanine-1,8,15-trisulfonato(6-)-.kappa.N29,.kappa.N30,.kappa.N31,.kappa.N32]-, hydrogen (1:4), (SP-4-2)-: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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