Bis(2,2':6',2''-Terpyridine-N,N',N'')-manganese(ii) tetrathionate, trihydrate

C30H28MnN6O9S4 — CID 139058387

IUPAC—
SMILESO.O.O.O=S(=O)([O-])SSS(=O)(=O)[O-].[Mn+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/2C15H11N3.Mn.H2O6S4.3H2O/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;;1-9(2,3)7-8-10(4,5)6;;;/h2*1-11H;;(H,1,2,3)(H,4,5,6);3*1H2/q;;+2;;;;/p-2
InChIKeyWSGKODZTOHYKCG-UHFFFAOYSA-L
MW799.79 g/mol
LogP3.22
Rot. Bonds7

About Bis(2,2':6',2''-Terpyridine-N,N',N'')-manganese(ii) tetrathionate, trihydrate

Bis(2,2':6',2''-Terpyridine-N,N',N'')-manganese(ii) tetrathionate, trihydrate (PubChem CID 139058387) has the molecular formula C30H28MnN6O9S4 and a molecular weight of 799.79 g/mol.

Molecular Properties

Compound NameBis(2,2':6',2''-Terpyridine-N,N',N'')-manganese(ii) tetrathionate, trihydrate
PubChem CID139058387
Molecular FormulaC30H28MnN6O9S4
Molecular Weight799.79 g/mol
Exact Mass799.02
IUPAC Name—
SMILESO.O.O.O=S(=O)([O-])SSS(=O)(=O)[O-].[Mn+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/2C15H11N3.Mn.H2O6S4.3H2O/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;;1-9(2,3)7-8-10(4,5)6;;;/h2*1-11H;;(H,1,2,3)(H,4,5,6);3*1H2/q;;+2;;;;/p-2
InChIKeyWSGKODZTOHYKCG-UHFFFAOYSA-L
XLogP3.22
TPSA286.24 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.79
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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 Bis(2,2':6',2''-Terpyridine-N,N',N'')-manganese(ii) tetrathionate, trihydrate?
The IUPAC name of Bis(2,2':6',2''-Terpyridine-N,N',N'')-manganese(ii) tetrathionate, trihydrate (CID 139058387) is not available.
What is the SMILES notation for Bis(2,2':6',2''-Terpyridine-N,N',N'')-manganese(ii) tetrathionate, trihydrate?
The canonical SMILES for Bis(2,2':6',2''-Terpyridine-N,N',N'')-manganese(ii) tetrathionate, trihydrate is O.O.O.O=S(=O)([O-])SSS(=O)(=O)[O-].[Mn+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.
What is the InChIKey of Bis(2,2':6',2''-Terpyridine-N,N',N'')-manganese(ii) tetrathionate, trihydrate?
The InChIKey is WSGKODZTOHYKCG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H11N3.Mn.H2O6S4.3H2O/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;;1-9(2,3)7-8-10(4,5)6;;;/h2*1-11H;;(H,1,2,3)(H,4,5,6);3*1H2/q;;+2;;;;/p-2.
What are the key properties of Bis(2,2':6',2''-Terpyridine-N,N',N'')-manganese(ii) tetrathionate, trihydrate?
Bis(2,2':6',2''-Terpyridine-N,N',N'')-manganese(ii) tetrathionate, trihydrate has a molecular weight of 799.79 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for Bis(2,2':6',2''-Terpyridine-N,N',N'')-manganese(ii) tetrathionate, trihydrate is sourced from PubChem (CID 139058387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).