dizinc;bis(2,6-dipyridin-2-ylpyridine);disulfate;dihydrate

C30H26N6O10S2Zn2 — CID 139058832

IUPACdizinc;bis(2,6-dipyridin-2-ylpyridine);disulfate;dihydrate
SMILESO.O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Zn+2].[Zn+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/2C15H11N3.2H2O4S.2H2O.2Zn/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;2*1-5(2,3)4;;;;/h2*1-11H;2*(H2,1,2,3,4);2*1H2;;/q;;;;;;2*+2/p-4
InChIKeyHUWALQGBXNCUCJ-UHFFFAOYSA-J
MW825.48 g/mol
LogP2.08
Rot. Bonds4

About dizinc;bis(2,6-dipyridin-2-ylpyridine);disulfate;dihydrate

dizinc;bis(2,6-dipyridin-2-ylpyridine);disulfate;dihydrate (PubChem CID 139058832) has the molecular formula C30H26N6O10S2Zn2 and a molecular weight of 825.48 g/mol. Its IUPAC name is dizinc;bis(2,6-dipyridin-2-ylpyridine);disulfate;dihydrate.

Molecular Properties

Compound Namedizinc;bis(2,6-dipyridin-2-ylpyridine);disulfate;dihydrate
PubChem CID139058832
Molecular FormulaC30H26N6O10S2Zn2
Molecular Weight825.48 g/mol
Exact Mass821.97
IUPAC Namedizinc;bis(2,6-dipyridin-2-ylpyridine);disulfate;dihydrate
SMILESO.O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Zn+2].[Zn+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/2C15H11N3.2H2O4S.2H2O.2Zn/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;2*1-5(2,3)4;;;;/h2*1-11H;2*(H2,1,2,3,4);2*1H2;;/q;;;;;;2*+2/p-4
InChIKeyHUWALQGBXNCUCJ-UHFFFAOYSA-J
XLogP2.08
TPSA300.86 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.48
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

Tris(2,2a(2)-bipyridyl)dichlororuthenium(II) hexahydrate
CID 165340051
Tris(2,2'-bipyridine)nickel dichloride
CID 72193962
tris(2,2'-bipyridyl)dichlororuthenium(II) hexahydrate
CID 172897992
tris(2,2'-bipyridine)iron(II)
CID 6857601
tris(2,2'-bipyridine)ruthenium(II)
CID 44176403
tris-(2,2'-bipyridine)cobalt(III)tri(bis(trifluoromethane)sulfonimide)
CID 168434989
tris-(2,2'-bipyridine)cobalt(II)di(bis(trifluoromethane)sulfonimide)
CID 170898766
Tris(2,2'-bipyridyl)ruthenium(II) dichloride
CID 44140593
[(S)-(pmpp)Mn(CF3SO3)2
CID 139040573
Cobalt(2+);2-pyridin-2-yl-6-[3-(6-pyridin-2-yl-2-pyridinyl)propyl]pyridine;bis(trifluoromethanesulfonate)
CID 139042189
Di-mu-hydroxo-bis[(2,2'-bipyridine)palladium(II)] trifluoromethanesulfonate
CID 139069164
[mu-1,2-Bis(4-pyridyl)ethane-kappa^2^N:N']bis[(4'-phenyl-2,2':6',2''-terpyridine-kappa^3^N,N',N'')silver(I)] bis(trifluoromethanesulfonate)
CID 139080008

Frequently Asked Questions

What is the IUPAC name of dizinc;bis(2,6-dipyridin-2-ylpyridine);disulfate;dihydrate?
The IUPAC name of dizinc;bis(2,6-dipyridin-2-ylpyridine);disulfate;dihydrate (CID 139058832) is dizinc;bis(2,6-dipyridin-2-ylpyridine);disulfate;dihydrate.
What is the SMILES notation for dizinc;bis(2,6-dipyridin-2-ylpyridine);disulfate;dihydrate?
The canonical SMILES for dizinc;bis(2,6-dipyridin-2-ylpyridine);disulfate;dihydrate is O.O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Zn+2].[Zn+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.
What is the InChIKey of dizinc;bis(2,6-dipyridin-2-ylpyridine);disulfate;dihydrate?
The InChIKey is HUWALQGBXNCUCJ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C15H11N3.2H2O4S.2H2O.2Zn/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;2*1-5(2,3)4;;;;/h2*1-11H;2*(H2,1,2,3,4);2*1H2;;/q;;;;;;2*+2/p-4.
What are the key properties of dizinc;bis(2,6-dipyridin-2-ylpyridine);disulfate;dihydrate?
dizinc;bis(2,6-dipyridin-2-ylpyridine);disulfate;dihydrate has a molecular weight of 825.48 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;bis(2,6-dipyridin-2-ylpyridine);disulfate;dihydrate is sourced from PubChem (CID 139058832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).