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

C28H20N6O6RuS2 — CID 20822743

IUPACbis(2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
SMILESCC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.CC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/2C13H10N2O3.2CNS.Ru/c2*1-8(16)9-2-4-14-11(6-9)12-7-10(13(17)18)3-5-15-12;2*2-1-3;/h2*2-7H,1H3,(H,17,18);;;/q;;2*-1;+2
InChIKeySDWRNIFLCQBLMX-UHFFFAOYSA-N
MW701.71 g/mol
LogP5.40
Rot. Bonds6

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

bis(2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate (PubChem CID 20822743) has the molecular formula C28H20N6O6RuS2 and a molecular weight of 701.71 g/mol. Its IUPAC name is bis(2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate.

Molecular Properties

Compound Namebis(2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
PubChem CID20822743
Molecular FormulaC28H20N6O6RuS2
Molecular Weight701.71 g/mol
Exact Mass701.99
IUPAC Namebis(2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
SMILESCC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.CC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/2C13H10N2O3.2CNS.Ru/c2*1-8(16)9-2-4-14-11(6-9)12-7-10(13(17)18)3-5-15-12;2*2-1-3;/h2*2-7H,1H3,(H,17,18);;;/q;;2*-1;+2
InChIKeySDWRNIFLCQBLMX-UHFFFAOYSA-N
XLogP5.40
TPSA204.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.71
LogP ≤ 55.40
H-Bond Donors ≤ 52
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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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-(6-Fluoro-3-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid
CID 168275402
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

Frequently Asked Questions

What is the IUPAC name of bis(2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate?
The IUPAC name of bis(2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate (CID 20822743) is bis(2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate.
What is the SMILES notation for bis(2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate?
The canonical SMILES for bis(2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate is CC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.CC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].
What is the InChIKey of bis(2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate?
The InChIKey is SDWRNIFLCQBLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H10N2O3.2CNS.Ru/c2*1-8(16)9-2-4-14-11(6-9)12-7-10(13(17)18)3-5-15-12;2*2-1-3;/h2*2-7H,1H3,(H,17,18);;;/q;;2*-1;+2.
What are the key properties of bis(2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate?
bis(2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate has a molecular weight of 701.71 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 20822743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).