oxygen(2-);tris(pyridine);ruthenium(2+);bis(ruthenium(3+));hexaacetate

C27H33N3O13Ru3 — CID 139063708

IUPACoxygen(2-);tris(pyridine);ruthenium(2+);bis(ruthenium(3+));hexaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[O-2].[Ru+2].[Ru+3].[Ru+3].c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/3C5H5N.6C2H4O2.O.3Ru/c3*1-2-4-6-5-3-1;6*1-2(3)4;;;;/h3*1-5H;6*1H3,(H,3,4);;;;/q;;;;;;;;;-2;+2;2*+3/p-6
InChIKeyDVZZWLMTUMPVJU-UHFFFAOYSA-H
MW910.78 g/mol
LogP-4.34
Rot. Bonds

About oxygen(2-);tris(pyridine);ruthenium(2+);bis(ruthenium(3+));hexaacetate

oxygen(2-);tris(pyridine);ruthenium(2+);bis(ruthenium(3+));hexaacetate (PubChem CID 139063708) has the molecular formula C27H33N3O13Ru3 and a molecular weight of 910.78 g/mol. Its IUPAC name is oxygen(2-);tris(pyridine);ruthenium(2+);bis(ruthenium(3+));hexaacetate.

Molecular Properties

Compound Nameoxygen(2-);tris(pyridine);ruthenium(2+);bis(ruthenium(3+));hexaacetate
PubChem CID139063708
Molecular FormulaC27H33N3O13Ru3
Molecular Weight910.78 g/mol
Exact Mass912.91
IUPAC Nameoxygen(2-);tris(pyridine);ruthenium(2+);bis(ruthenium(3+));hexaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[O-2].[Ru+2].[Ru+3].[Ru+3].c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/3C5H5N.6C2H4O2.O.3Ru/c3*1-2-4-6-5-3-1;6*1-2(3)4;;;;/h3*1-5H;6*1H3,(H,3,4);;;;/q;;;;;;;;;-2;+2;2*+3/p-6
InChIKeyDVZZWLMTUMPVJU-UHFFFAOYSA-H
XLogP-4.34
TPSA307.95 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.78
LogP ≤ 5-4.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Related Compounds

Tetrakis(mu-(acetato-kappaO:kappaO'))bis(pyridine)dicopper
CID 203800
Tetrakis(cobalt(3+));tetrakis(oxygen(2-));tetrakis(pyridine);tetrakis(2,2,2-trifluoroacetate)
CID 139049863
Tetrakis(cobalt(3+));tetrakis(oxygen(2-));tetrakis(pyridine);bis(2,2,2-trifluoroacetate);diacetate
CID 139049866
Tricarbonyl tris(pyridine)chromium
CID 12618524
Bis(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate)
CID 140542246
Tris(1-methylpyridin-1-ium);bis(2,2,2-trifluoroacetate);chloride
CID 140986457
Bis(1-ethylpyridin-1-ium);bis(2,2,2-trifluoroacetate)
CID 141609726
Carbon monoxide;molybdenum;tris(pyridine)
CID 10949780
Carbon monoxide;tris(pyridine);tungsten
CID 13444147
N-methoxypyridinium borate
CID 129736892
Diethyl pyridinium malonate bromide
CID 129875061
Oxygen(2-);tris(pyridine);tris(ruthenium(3+));hexaacetate;hexafluorophosphate
CID 139037584

Frequently Asked Questions

What is the IUPAC name of oxygen(2-);tris(pyridine);ruthenium(2+);bis(ruthenium(3+));hexaacetate?
The IUPAC name of oxygen(2-);tris(pyridine);ruthenium(2+);bis(ruthenium(3+));hexaacetate (CID 139063708) is oxygen(2-);tris(pyridine);ruthenium(2+);bis(ruthenium(3+));hexaacetate.
What is the SMILES notation for oxygen(2-);tris(pyridine);ruthenium(2+);bis(ruthenium(3+));hexaacetate?
The canonical SMILES for oxygen(2-);tris(pyridine);ruthenium(2+);bis(ruthenium(3+));hexaacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[O-2].[Ru+2].[Ru+3].[Ru+3].c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of oxygen(2-);tris(pyridine);ruthenium(2+);bis(ruthenium(3+));hexaacetate?
The InChIKey is DVZZWLMTUMPVJU-UHFFFAOYSA-H. The full InChI is InChI=1S/3C5H5N.6C2H4O2.O.3Ru/c3*1-2-4-6-5-3-1;6*1-2(3)4;;;;/h3*1-5H;6*1H3,(H,3,4);;;;/q;;;;;;;;;-2;+2;2*+3/p-6.
What are the key properties of oxygen(2-);tris(pyridine);ruthenium(2+);bis(ruthenium(3+));hexaacetate?
oxygen(2-);tris(pyridine);ruthenium(2+);bis(ruthenium(3+));hexaacetate has a molecular weight of 910.78 g/mol, XLogP of -4.34, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for oxygen(2-);tris(pyridine);ruthenium(2+);bis(ruthenium(3+));hexaacetate is sourced from PubChem (CID 139063708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).