2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine;ruthenium(2+);isothiocyanate;thiocyanate

C26H20N6O8RuS2 — CID 20667885

IUPAC2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine;ruthenium(2+);isothiocyanate;thiocyanate
SMILESN#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.OOCc1ccnc(-c2cc(COO)ccn2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C12H12N2O4.C12H8N2O4.CHNS.CNS.Ru/c15-17-7-9-1-3-13-11(5-9)12-6-10(8-18-16)2-4-14-12;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h1-6,15-16H,7-8H2;1-6H,(H,15,16)(H,17,18);3H;;/q;;;-1;+2/p-1
InChIKeySPFVNTAXONUMJN-UHFFFAOYSA-M
MW709.68 g/mol
LogP4.33
Rot. Bonds8

About 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine;ruthenium(2+);isothiocyanate;thiocyanate

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine;ruthenium(2+);isothiocyanate;thiocyanate (PubChem CID 20667885) has the molecular formula C26H20N6O8RuS2 and a molecular weight of 709.68 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine;ruthenium(2+);isothiocyanate;thiocyanate.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine;ruthenium(2+);isothiocyanate;thiocyanate
PubChem CID20667885
Molecular FormulaC26H20N6O8RuS2
Molecular Weight709.68 g/mol
Exact Mass709.98
IUPAC Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine;ruthenium(2+);isothiocyanate;thiocyanate
SMILESN#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.OOCc1ccnc(-c2cc(COO)ccn2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C12H12N2O4.C12H8N2O4.CHNS.CNS.Ru/c15-17-7-9-1-3-13-11(5-9)12-6-10(8-18-16)2-4-14-12;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h1-6,15-16H,7-8H2;1-6H,(H,15,16)(H,17,18);3H;;/q;;;-1;+2/p-1
InChIKeySPFVNTAXONUMJN-UHFFFAOYSA-M
XLogP4.33
TPSA231.17 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.68
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,2':6',2''-Terpyridine-4'-carboxylic Acid
CID 2762749
Bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II)
CID 10985370
Cis-bis(isothiocyanato)(2,2 inverted exclamation marka-bipyridyl-4,4 inverted exclamation marka-dicarboxylato)(4,4 inverted exclamation marka-bis(5-hexylthiophen-2-yl)-2,2 inverted exclamation marka-bipyridyl)ruthenium(II)
CID 58489256
2-Pyridin-2-yl-6-pyridin-3-ylpyridine-4-carboxylic acid
CID 162665504
2-(6-Pyridin-3-yl-2-pyridinyl)pyridine-4-carboxylic acid
CID 168282305
Ruthenium bis(bipyridine)dicarboxybipyridine
CID 3081541
Cis-Bis(isothiocyanato)(2,2'-bipyridyl-4,4'-dicarboxylato)(4,4'-bis(5-(hexylthio)thiophen-2-yl)-2,2'-bipyridyl)ruthenium(II)
CID 155896514
Cis-bis(thiocyanato)(2,2'-bipyridyl-4,4'-dicarboxylic acid)(4,4'-bis(phexyloxystyryl)-2,2'-bipyridine)ruthenium(II)
CID 155905579
Ruthenium(II)
CID 166593992
[2,2':6',2''-Terpyridine]-4,4',4''-tricarboxylic acid
CID 11233869
2,3-Dipyridin-2-ylpyridine-4-carboxylic acid
CID 56608918
Di-tetrabutylammonium cis-bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II), 95% (NMR)
CID 71310680

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine;ruthenium(2+);isothiocyanate;thiocyanate?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine;ruthenium(2+);isothiocyanate;thiocyanate (CID 20667885) is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine;ruthenium(2+);isothiocyanate;thiocyanate.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine;ruthenium(2+);isothiocyanate;thiocyanate?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine;ruthenium(2+);isothiocyanate;thiocyanate is N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.OOCc1ccnc(-c2cc(COO)ccn2)c1.[N-]=C=S.[Ru+2].
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine;ruthenium(2+);isothiocyanate;thiocyanate?
The InChIKey is SPFVNTAXONUMJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12N2O4.C12H8N2O4.CHNS.CNS.Ru/c15-17-7-9-1-3-13-11(5-9)12-6-10(8-18-16)2-4-14-12;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h1-6,15-16H,7-8H2;1-6H,(H,15,16)(H,17,18);3H;;/q;;;-1;+2/p-1.
What are the key properties of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine;ruthenium(2+);isothiocyanate;thiocyanate?
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine;ruthenium(2+);isothiocyanate;thiocyanate has a molecular weight of 709.68 g/mol, XLogP of 4.33, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine;ruthenium(2+);isothiocyanate;thiocyanate is sourced from PubChem (CID 20667885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).