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

C26H16N6O8RuS2 — CID 58174948

IUPAC2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
SMILESO=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/2C12H8N2O4.2CNS.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;/h1-7H,(H,16,17);1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2
InChIKeyFURHERTXEUXOLR-UHFFFAOYSA-N
MW705.65 g/mol
LogP4.23
Rot. Bonds7

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

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate (PubChem CID 58174948) has the molecular formula C26H16N6O8RuS2 and a molecular weight of 705.65 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
PubChem CID58174948
Molecular FormulaC26H16N6O8RuS2
Molecular Weight705.65 g/mol
Exact Mass705.95
IUPAC Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
SMILESO=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/2C12H8N2O4.2CNS.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;/h1-7H,(H,16,17);1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2
InChIKeyFURHERTXEUXOLR-UHFFFAOYSA-N
XLogP4.23
TPSA234.36 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.65
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II)
CID 10985370
Cis-bis(thiocyanato)(2,2'-bipyridyl-4,4'-dicarboxylic acid)(4,4'-bis(phexyloxystyryl)-2,2'-bipyridine)ruthenium(II)
CID 155905579
2-[4-(3,3-Difluorobutoxymethyl)-2-pyridinyl]-4-(2,2,4,4,4-pentafluorobutoxymethyl)pyridine;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate
CID 58471107
2-[5-(2,2-Difluorobutoxymethyl)-2-pyridinyl]-5-(2,2,4,4,4-pentafluorobutoxymethyl)pyridine;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate
CID 58471109
Bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
CID 60017239
5-(1,1-Dimethylsilol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140822222
5-(5-Butylselenophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140822288
bis(2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid);5-(5-methyl-1H-pyrazol-3-yl)-3-(trifluoromethyl)pyrazol-1-ide;ruthenium(1+)
CID 149077742
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
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
CID 20606336
Bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);3-methylpentane-2,4-diol;ruthenium
CID 20609468

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate (CID 58174948) is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate is O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
The InChIKey is FURHERTXEUXOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H8N2O4.2CNS.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;/h1-7H,(H,16,17);1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2.
What are the key properties of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate has a molecular weight of 705.65 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 58174948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).