zinc;sulfonatooxy sulfate;bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);dihydrate

C36H28N12O10S2Zn — CID 139059231

IUPACzinc;sulfonatooxy sulfate;bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);dihydrate
SMILESO.O.O=S(=O)([O-])OOS(=O)(=O)[O-].[Zn+2].c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1.c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1
InChIInChI=1S/2C18H12N6.H2O8S2.2H2O.Zn/c2*1-4-10-19-13(7-1)16-22-17(14-8-2-5-11-20-14)24-18(23-16)15-9-3-6-12-21-15;1-9(2,3)7-8-10(4,5)6;;;/h2*1-12H;(H,1,2,3)(H,4,5,6);2*1H2;/q;;;;;+2/p-2
InChIKeyWEHYTFBVVYZBAH-UHFFFAOYSA-L
MW918.22 g/mol
LogP2.32
Rot. Bonds9

About zinc;sulfonatooxy sulfate;bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);dihydrate

zinc;sulfonatooxy sulfate;bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);dihydrate (PubChem CID 139059231) has the molecular formula C36H28N12O10S2Zn and a molecular weight of 918.22 g/mol. Its IUPAC name is zinc;sulfonatooxy sulfate;bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);dihydrate.

Molecular Properties

Compound Namezinc;sulfonatooxy sulfate;bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);dihydrate
PubChem CID139059231
Molecular FormulaC36H28N12O10S2Zn
Molecular Weight918.22 g/mol
Exact Mass916.08
IUPAC Namezinc;sulfonatooxy sulfate;bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);dihydrate
SMILESO.O.O=S(=O)([O-])OOS(=O)(=O)[O-].[Zn+2].c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1.c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1
InChIInChI=1S/2C18H12N6.H2O8S2.2H2O.Zn/c2*1-4-10-19-13(7-1)16-22-17(14-8-2-5-11-20-14)24-18(23-16)15-9-3-6-12-21-15;1-9(2,3)7-8-10(4,5)6;;;/h2*1-12H;(H,1,2,3)(H,4,5,6);2*1H2;/q;;;;;+2/p-2
InChIKeyWEHYTFBVVYZBAH-UHFFFAOYSA-L
XLogP2.32
TPSA350.54 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.22
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

2-Imidazol-3-id-2-yl-6-pyridin-2-ylpyridine;2-pyridin-2-ylpyridine;ruthenium(1+)
CID 66575096
Cobalt(3+);2-(5-pyridin-3-yl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;bis(2-(5-pyridin-3-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)pyridine);hydrate
CID 139036999
Bis(2,2':6',2''-Terpyridine-N,N',N'')-manganese(ii) tetrathionate, trihydrate
CID 139058387
di-mu-sulfato-kappa^2^O:O'-bis[(2,2':6',2''-terpyridine-kappa^3^N^1^,N^1'^,N^1''^)zinc(II)] dihydrate
CID 139058832
Di-mu~2~-sulfito-kappa^4^O,O':kappa^4^O',O''-[2,4,6-tris(2-pyridyl)-1,3,5-triazine-kappa^3^N^2^,N^1^,N^6^]cadmium(II) octahydrate
CID 139059783
tetrakis[mu-3,5-bis(2-pyridyl)-1,2,4-triazolido]bis[3,5-bis(2-pyridyl)-1,2,4-triazolido]dicopper(I)dicopper(II) dihydrate
CID 139060989
Bis[4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole-kappa^2^N^1^,N^5^]bis(dicyanamido-kappaN^1^)zinc(II)
CID 139062531
Bis[2,4-bis(2-pyridyl-kappaN)-6-(4-pyridyl)-1,3,5-triazine-kappaN^3^]ruthenium(II) bis(hexafluorophosphate)
CID 139067792
Bis(2,2'-bipyridine)[2-(2-pyridyl)-1H-benzimidazol-1-yl]ruthenium(II) perchlorate acetonitrile solvate monohydrate
CID 139069200
Bis(2-phenyl-4,6-di-2-pyridyl-1,3,5-triazine-kappa^3^N^4^,N^5^,N^6^)ruthenium(II) bis(hexafluoridophosphate)
CID 139074140
Tetrakis(dipyridin-2-ylazanide);bis(tungsten(2+))
CID 139127429
Disilver;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);dinitrate
CID 139136152

Frequently Asked Questions

What is the IUPAC name of zinc;sulfonatooxy sulfate;bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);dihydrate?
The IUPAC name of zinc;sulfonatooxy sulfate;bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);dihydrate (CID 139059231) is zinc;sulfonatooxy sulfate;bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);dihydrate.
What is the SMILES notation for zinc;sulfonatooxy sulfate;bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);dihydrate?
The canonical SMILES for zinc;sulfonatooxy sulfate;bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);dihydrate is O.O.O=S(=O)([O-])OOS(=O)(=O)[O-].[Zn+2].c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1.c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1.
What is the InChIKey of zinc;sulfonatooxy sulfate;bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);dihydrate?
The InChIKey is WEHYTFBVVYZBAH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H12N6.H2O8S2.2H2O.Zn/c2*1-4-10-19-13(7-1)16-22-17(14-8-2-5-11-20-14)24-18(23-16)15-9-3-6-12-21-15;1-9(2,3)7-8-10(4,5)6;;;/h2*1-12H;(H,1,2,3)(H,4,5,6);2*1H2;/q;;;;;+2/p-2.
What are the key properties of zinc;sulfonatooxy sulfate;bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);dihydrate?
zinc;sulfonatooxy sulfate;bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);dihydrate has a molecular weight of 918.22 g/mol, XLogP of 2.32, 9 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;sulfonatooxy sulfate;bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);dihydrate is sourced from PubChem (CID 139059231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).