tris(6-(5-carboxy-2-pyridinyl)-5-ethylpyridine-3-carboxylic acid);ruthenium

C42H36N6O12Ru — CID 158422259

IUPACtris(6-(5-carboxy-2-pyridinyl)-5-ethylpyridine-3-carboxylic acid);ruthenium
SMILESCCc1cc(C(=O)O)cnc1-c1ccc(C(=O)O)cn1.CCc1cc(C(=O)O)cnc1-c1ccc(C(=O)O)cn1.CCc1cc(C(=O)O)cnc1-c1ccc(C(=O)O)cn1.[Ru]
InChIInChI=1S/3C14H12N2O4.Ru/c3*1-2-8-5-10(14(19)20)7-16-12(8)11-4-3-9(6-15-11)13(17)18;/h3*3-7H,2H2,1H3,(H,17,18)(H,19,20);
InChIKeyHAPZMBYIGNBZBP-UHFFFAOYSA-N
MW917.85 g/mol
LogP6.30
Rot. Bonds12

About tris(6-(5-carboxy-2-pyridinyl)-5-ethylpyridine-3-carboxylic acid);ruthenium

tris(6-(5-carboxy-2-pyridinyl)-5-ethylpyridine-3-carboxylic acid);ruthenium (PubChem CID 158422259) has the molecular formula C42H36N6O12Ru and a molecular weight of 917.85 g/mol. Its IUPAC name is tris(6-(5-carboxy-2-pyridinyl)-5-ethylpyridine-3-carboxylic acid);ruthenium.

Molecular Properties

Compound Nametris(6-(5-carboxy-2-pyridinyl)-5-ethylpyridine-3-carboxylic acid);ruthenium
PubChem CID158422259
Molecular FormulaC42H36N6O12Ru
Molecular Weight917.85 g/mol
Exact Mass918.14
IUPAC Nametris(6-(5-carboxy-2-pyridinyl)-5-ethylpyridine-3-carboxylic acid);ruthenium
SMILESCCc1cc(C(=O)O)cnc1-c1ccc(C(=O)O)cn1.CCc1cc(C(=O)O)cnc1-c1ccc(C(=O)O)cn1.CCc1cc(C(=O)O)cnc1-c1ccc(C(=O)O)cn1.[Ru]
InChIInChI=1S/3C14H12N2O4.Ru/c3*1-2-8-5-10(14(19)20)7-16-12(8)11-4-3-9(6-15-11)13(17)18;/h3*3-7H,2H2,1H3,(H,17,18)(H,19,20);
InChIKeyHAPZMBYIGNBZBP-UHFFFAOYSA-N
XLogP6.30
TPSA301.14 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500917.85
LogP ≤ 56.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tris(6-(5-carboxy-2-pyridinyl)-5-ethylpyridine-3-carboxylic acid);ruthenium?
The IUPAC name of tris(6-(5-carboxy-2-pyridinyl)-5-ethylpyridine-3-carboxylic acid);ruthenium (CID 158422259) is tris(6-(5-carboxy-2-pyridinyl)-5-ethylpyridine-3-carboxylic acid);ruthenium.
What is the SMILES notation for tris(6-(5-carboxy-2-pyridinyl)-5-ethylpyridine-3-carboxylic acid);ruthenium?
The canonical SMILES for tris(6-(5-carboxy-2-pyridinyl)-5-ethylpyridine-3-carboxylic acid);ruthenium is CCc1cc(C(=O)O)cnc1-c1ccc(C(=O)O)cn1.CCc1cc(C(=O)O)cnc1-c1ccc(C(=O)O)cn1.CCc1cc(C(=O)O)cnc1-c1ccc(C(=O)O)cn1.[Ru].
What is the InChIKey of tris(6-(5-carboxy-2-pyridinyl)-5-ethylpyridine-3-carboxylic acid);ruthenium?
The InChIKey is HAPZMBYIGNBZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H12N2O4.Ru/c3*1-2-8-5-10(14(19)20)7-16-12(8)11-4-3-9(6-15-11)13(17)18;/h3*3-7H,2H2,1H3,(H,17,18)(H,19,20);.
What are the key properties of tris(6-(5-carboxy-2-pyridinyl)-5-ethylpyridine-3-carboxylic acid);ruthenium?
tris(6-(5-carboxy-2-pyridinyl)-5-ethylpyridine-3-carboxylic acid);ruthenium has a molecular weight of 917.85 g/mol, XLogP of 6.30, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(6-(5-carboxy-2-pyridinyl)-5-ethylpyridine-3-carboxylic acid);ruthenium is sourced from PubChem (CID 158422259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).