bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate

C26H16N6O8RuS2 — CID 10985370

IUPACbis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
SMILESO=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/2C12H8N2O4.2CNS.Ru/c2*15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h2*1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2
InChIKeyVMISXESAJBVFNH-UHFFFAOYSA-N
MW705.65 g/mol
LogP4.39
Rot. Bonds6

About bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate

bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate (PubChem CID 10985370) has the molecular formula C26H16N6O8RuS2 and a molecular weight of 705.65 g/mol. Its IUPAC name is bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate.

Molecular Properties

Compound Namebis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
PubChem CID10985370
Molecular FormulaC26H16N6O8RuS2
Molecular Weight705.65 g/mol
Exact Mass705.95
IUPAC Namebis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
SMILESO=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/2C12H8N2O4.2CNS.Ru/c2*15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h2*1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2
InChIKeyVMISXESAJBVFNH-UHFFFAOYSA-N
XLogP4.39
TPSA245.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.65
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate?
The IUPAC name of bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate (CID 10985370) is bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate.
What is the SMILES notation for bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate?
The canonical SMILES for bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate is O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].
What is the InChIKey of bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate?
The InChIKey is VMISXESAJBVFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H8N2O4.2CNS.Ru/c2*15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h2*1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2.
What are the key properties of bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate?
bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate has a molecular weight of 705.65 g/mol, XLogP of 4.39, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 10985370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).