bis(iron(3+));oxygen(2-);tetrakis(2-pyridin-2-ylpyridine);disulfate;pentadecahydrate

C40H62Fe2N8O24S2 — CID 139059938

IUPACbis(iron(3+));oxygen(2-);tetrakis(2-pyridin-2-ylpyridine);disulfate;pentadecahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Fe+3].[Fe+3].[O-2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/4C10H8N2.2Fe.2H2O4S.15H2O.O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;2*1-5(2,3)4;;;;;;;;;;;;;;;;/h4*1-8H;;;2*(H2,1,2,3,4);15*1H2;/q;;;;2*+3;;;;;;;;;;;;;;;;;;-2/p-4
InChIKeyLQJGHVJZCXDIET-UHFFFAOYSA-J
MW1214.79 g/mol
LogP-6.60
Rot. Bonds4

About bis(iron(3+));oxygen(2-);tetrakis(2-pyridin-2-ylpyridine);disulfate;pentadecahydrate

bis(iron(3+));oxygen(2-);tetrakis(2-pyridin-2-ylpyridine);disulfate;pentadecahydrate (PubChem CID 139059938) has the molecular formula C40H62Fe2N8O24S2 and a molecular weight of 1214.79 g/mol. Its IUPAC name is bis(iron(3+));oxygen(2-);tetrakis(2-pyridin-2-ylpyridine);disulfate;pentadecahydrate.

Molecular Properties

Compound Namebis(iron(3+));oxygen(2-);tetrakis(2-pyridin-2-ylpyridine);disulfate;pentadecahydrate
PubChem CID139059938
Molecular FormulaC40H62Fe2N8O24S2
Molecular Weight1214.79 g/mol
Exact Mass1214.20
IUPAC Namebis(iron(3+));oxygen(2-);tetrakis(2-pyridin-2-ylpyridine);disulfate;pentadecahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Fe+3].[Fe+3].[O-2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/4C10H8N2.2Fe.2H2O4S.15H2O.O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;2*1-5(2,3)4;;;;;;;;;;;;;;;;/h4*1-8H;;;2*(H2,1,2,3,4);15*1H2;/q;;;;2*+3;;;;;;;;;;;;;;;;;;-2/p-4
InChIKeyLQJGHVJZCXDIET-UHFFFAOYSA-J
XLogP-6.60
TPSA764.64 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001214.79
LogP ≤ 5-6.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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
Ru(II)(bpy)2(Mebpy-cyclam-Fe(III)-Cl2)
CID 16683892
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
Bis(palladium(2+));bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);dihydroxide
CID 139039543
Di-mu-hydroxo-bis[(2,2'-bipyridine)palladium(II)] trifluoromethanesulfonate
CID 139069164
Hexakis(acetonitrile);tetrakis(2,6-dipyridin-2-ylpyridine);tetrakis(rhodium);tetrakis(trifluoromethanesulfonate)
CID 139106827

Frequently Asked Questions

What is the IUPAC name of bis(iron(3+));oxygen(2-);tetrakis(2-pyridin-2-ylpyridine);disulfate;pentadecahydrate?
The IUPAC name of bis(iron(3+));oxygen(2-);tetrakis(2-pyridin-2-ylpyridine);disulfate;pentadecahydrate (CID 139059938) is bis(iron(3+));oxygen(2-);tetrakis(2-pyridin-2-ylpyridine);disulfate;pentadecahydrate.
What is the SMILES notation for bis(iron(3+));oxygen(2-);tetrakis(2-pyridin-2-ylpyridine);disulfate;pentadecahydrate?
The canonical SMILES for bis(iron(3+));oxygen(2-);tetrakis(2-pyridin-2-ylpyridine);disulfate;pentadecahydrate is O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Fe+3].[Fe+3].[O-2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of bis(iron(3+));oxygen(2-);tetrakis(2-pyridin-2-ylpyridine);disulfate;pentadecahydrate?
The InChIKey is LQJGHVJZCXDIET-UHFFFAOYSA-J. The full InChI is InChI=1S/4C10H8N2.2Fe.2H2O4S.15H2O.O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;2*1-5(2,3)4;;;;;;;;;;;;;;;;/h4*1-8H;;;2*(H2,1,2,3,4);15*1H2;/q;;;;2*+3;;;;;;;;;;;;;;;;;;-2/p-4.
What are the key properties of bis(iron(3+));oxygen(2-);tetrakis(2-pyridin-2-ylpyridine);disulfate;pentadecahydrate?
bis(iron(3+));oxygen(2-);tetrakis(2-pyridin-2-ylpyridine);disulfate;pentadecahydrate has a molecular weight of 1214.79 g/mol, XLogP of -6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iron(3+));oxygen(2-);tetrakis(2-pyridin-2-ylpyridine);disulfate;pentadecahydrate is sourced from PubChem (CID 139059938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).