2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);triisothiocyanate

C21H9N6O6RuS3-2 — CID 58831445

IUPAC2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);triisothiocyanate
SMILESO=C([O-])c1ccnc(-c2cc(C(=O)[O-])cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+3]
InChIInChI=1S/C18H11N3O6.3CNS.Ru/c22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;3*2-1-3;/h1-8H,(H,22,23)(H,24,25)(H,26,27);;;;/q;3*-1;+3/p-2
InChIKeyOMVRMPXTGRJSGY-UHFFFAOYSA-L
MW638.61 g/mol
LogP1.60
Rot. Bonds5

About 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);triisothiocyanate

2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);triisothiocyanate (PubChem CID 58831445) has the molecular formula C21H9N6O6RuS3-2 and a molecular weight of 638.61 g/mol. Its IUPAC name is 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);triisothiocyanate.

Molecular Properties

Compound Name2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);triisothiocyanate
PubChem CID58831445
Molecular FormulaC21H9N6O6RuS3-2
Molecular Weight638.61 g/mol
Exact Mass638.88
IUPAC Name2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);triisothiocyanate
SMILESO=C([O-])c1ccnc(-c2cc(C(=O)[O-])cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+3]
InChIInChI=1S/C18H11N3O6.3CNS.Ru/c22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;3*2-1-3;/h1-8H,(H,22,23)(H,24,25)(H,26,27);;;;/q;3*-1;+3/p-2
InChIKeyOMVRMPXTGRJSGY-UHFFFAOYSA-L
XLogP1.60
TPSA223.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.61
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);triisothiocyanate?
The IUPAC name of 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);triisothiocyanate (CID 58831445) is 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);triisothiocyanate.
What is the SMILES notation for 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);triisothiocyanate?
The canonical SMILES for 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);triisothiocyanate is O=C([O-])c1ccnc(-c2cc(C(=O)[O-])cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+3].
What is the InChIKey of 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);triisothiocyanate?
The InChIKey is OMVRMPXTGRJSGY-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H11N3O6.3CNS.Ru/c22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;3*2-1-3;/h1-8H,(H,22,23)(H,24,25)(H,26,27);;;;/q;3*-1;+3/p-2.
What are the key properties of 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);triisothiocyanate?
2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);triisothiocyanate has a molecular weight of 638.61 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);triisothiocyanate is sourced from PubChem (CID 58831445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).