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

C26H18N6O6RuS2 — CID 58174960

IUPAC2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
SMILESCc1ccnc(-c2cc(C(=O)O)ccn2)c1.O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C12H8N2O4.C12H10N2O2.2CNS.Ru/c15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;1-8-2-4-13-10(6-8)11-7-9(12(15)16)3-5-14-11;2*2-1-3;/h1-7H,(H,16,17);2-7H,1H3,(H,15,16);;;/q;;2*-1;+2
InChIKeyUUHWYTLETZYEAT-UHFFFAOYSA-N
MW675.67 g/mol
LogP4.84
Rot. Bonds6

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

2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate (PubChem CID 58174960) has the molecular formula C26H18N6O6RuS2 and a molecular weight of 675.67 g/mol. Its IUPAC name is 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate.

Molecular Properties

Compound Name2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
PubChem CID58174960
Molecular FormulaC26H18N6O6RuS2
Molecular Weight675.67 g/mol
Exact Mass675.98
IUPAC Name2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
SMILESCc1ccnc(-c2cc(C(=O)O)ccn2)c1.O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C12H8N2O4.C12H10N2O2.2CNS.Ru/c15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;1-8-2-4-13-10(6-8)11-7-9(12(15)16)3-5-14-11;2*2-1-3;/h1-7H,(H,16,17);2-7H,1H3,(H,15,16);;;/q;;2*-1;+2
InChIKeyUUHWYTLETZYEAT-UHFFFAOYSA-N
XLogP4.84
TPSA197.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.67
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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
1-(2-Methoxypyridin-4-yl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
CID 134340983
5-(1,1-Dimethylinden-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 140822185
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-[1-Ethyl-5-(2-methylpropyl)pyrrol-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 140822236
N-butyl-N-[4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]cyclopenta-1,3-dien-1-yl]aniline;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140822242
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
1-(2-Methoxy-4-pyridinyl)-6-methyl-5-[1-[4-(1,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
CID 175337015

Frequently Asked Questions

What is the IUPAC name of 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
The IUPAC name of 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate (CID 58174960) is 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate.
What is the SMILES notation for 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
The canonical SMILES for 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate is Cc1ccnc(-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-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
The InChIKey is UUHWYTLETZYEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4.C12H10N2O2.2CNS.Ru/c15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;1-8-2-4-13-10(6-8)11-7-9(12(15)16)3-5-14-11;2*2-1-3;/h1-7H,(H,16,17);2-7H,1H3,(H,15,16);;;/q;;2*-1;+2.
What are the key properties of 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate has a molecular weight of 675.67 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 58174960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).