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

C26H18N6O8RuS2 — CID 20606336

IUPAC2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
SMILESN#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc(-c2cc(OCO)ccn2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C12H10N2O4.C12H8N2O4.CHNS.CNS.Ru/c15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h1-6,15H,7H2,(H,16,17);1-6H,(H,15,16)(H,17,18);3H;;/q;;;-1;+2/p-1
InChIKeyWAACLOLDQRJVSE-UHFFFAOYSA-M
MW707.67 g/mol
LogP3.38
Rot. Bonds7

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

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate (PubChem CID 20606336) has the molecular formula C26H18N6O8RuS2 and a molecular weight of 707.67 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
PubChem CID20606336
Molecular FormulaC26H18N6O8RuS2
Molecular Weight707.67 g/mol
Exact Mass707.97
IUPAC Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
SMILESN#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc(-c2cc(OCO)ccn2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C12H10N2O4.C12H8N2O4.CHNS.CNS.Ru/c15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h1-6,15H,7H2,(H,16,17);1-6H,(H,15,16)(H,17,18);3H;;/q;;;-1;+2/p-1
InChIKeyWAACLOLDQRJVSE-UHFFFAOYSA-M
XLogP3.38
TPSA239.01 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.67
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

Cis-bis(thiocyanato)(2,2'-bipyridyl-4,4'-dicarboxylic acid)(4,4'-bis(phexyloxystyryl)-2,2'-bipyridine)ruthenium(II)
CID 155905579
Bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
CID 60017239
2-(4-Carboxy-2-pyridinyl)-6-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid
CID 18345669
Carbanide;bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(4+)
CID 20588961
Bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);3-methylpentane-2,4-diol;ruthenium
CID 20609468
Amino 2-(4-aminooxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;2-(4-aminooxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;1,3-dimethoxypropane-1,3-diol;ruthenium
CID 20609471
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine;ruthenium(2+);isothiocyanate;thiocyanate
CID 20667885
Bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);isothiocyanate;thiocyanate
CID 20688135
Bis(2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
CID 20822743
7-(Hydroxymethoxy)-1,10-phenanthroline-4-carboxylic acid;1,10-phenanthroline-4,7-dicarboxylic acid;ruthenium(2+);diisothiocyanate
CID 21058884
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
CID 21058887
Methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);diisothiocyanate
CID 22961773

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate (CID 20606336) is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate is N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc(-c2cc(OCO)ccn2)c1.[N-]=C=S.[Ru+2].
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?
The InChIKey is WAACLOLDQRJVSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10N2O4.C12H8N2O4.CHNS.CNS.Ru/c15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h1-6,15H,7H2,(H,16,17);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;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate has a molecular weight of 707.67 g/mol, XLogP of 3.38, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate is sourced from PubChem (CID 20606336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).