2-(4-carboxy-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);triisothiocyanate

C21H13N6O4RuS3 — CID 58965486

IUPAC2-(4-carboxy-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);triisothiocyanate
SMILESCc1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+3]
InChIInChI=1S/C18H13N3O4.3CNS.Ru/c1-10-2-4-19-13(6-10)15-8-12(18(24)25)9-16(21-15)14-7-11(17(22)23)3-5-20-14;3*2-1-3;/h2-9H,1H3,(H,22,23)(H,24,25);;;;/q;3*-1;+3
InChIKeyBVPDJLKAQPLPDU-UHFFFAOYSA-N
MW610.64 g/mol
LogP4.88
Rot. Bonds4

About 2-(4-carboxy-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);triisothiocyanate

2-(4-carboxy-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);triisothiocyanate (PubChem CID 58965486) has the molecular formula C21H13N6O4RuS3 and a molecular weight of 610.64 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);triisothiocyanate.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);triisothiocyanate
PubChem CID58965486
Molecular FormulaC21H13N6O4RuS3
Molecular Weight610.64 g/mol
Exact Mass610.92
IUPAC Name2-(4-carboxy-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);triisothiocyanate
SMILESCc1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+3]
InChIInChI=1S/C18H13N3O4.3CNS.Ru/c1-10-2-4-19-13(6-10)15-8-12(18(24)25)9-16(21-15)14-7-11(17(22)23)3-5-20-14;3*2-1-3;/h2-9H,1H3,(H,22,23)(H,24,25);;;;/q;3*-1;+3
InChIKeyBVPDJLKAQPLPDU-UHFFFAOYSA-N
XLogP4.88
TPSA180.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.64
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'-Bipyridine-4-Carboxylic Acid
CID 9942424
2,2'-Bipyridine-4,4'-dicarboxylic acid
CID 688094
2,2':6',2''-Terpyridine-4'-carboxylic Acid
CID 2762749
Methyl 2,2':6',2''-Terpyridine-4'-carboxylate
CID 10589647
Bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II)
CID 10985370
Trimethyl 2,2':6',2''-Terpyridine-4,4',4''-tricarboxylate
CID 66776557
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
4'-Methyl(2,2'-bipyridine)-4-carboxylic acid
CID 11127621
Cis-Bis(isothiocyanato)(2,2'-bipyridyl-4,4'-dicarboxylato)(4,4'-bis(5-(hexylthio)thiophen-2-yl)-2,2'-bipyridyl)ruthenium(II)
CID 155896514

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);triisothiocyanate?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);triisothiocyanate (CID 58965486) is 2-(4-carboxy-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);triisothiocyanate.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);triisothiocyanate?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);triisothiocyanate is Cc1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+3].
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);triisothiocyanate?
The InChIKey is BVPDJLKAQPLPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4.3CNS.Ru/c1-10-2-4-19-13(6-10)15-8-12(18(24)25)9-16(21-15)14-7-11(17(22)23)3-5-20-14;3*2-1-3;/h2-9H,1H3,(H,22,23)(H,24,25);;;;/q;3*-1;+3.
What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);triisothiocyanate?
2-(4-carboxy-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);triisothiocyanate has a molecular weight of 610.64 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);triisothiocyanate is sourced from PubChem (CID 58965486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).