2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate;dithiocyanate

C21H11N6O6RuS3 — CID 58120698

IUPAC2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate;dithiocyanate
SMILESN#C[S-].N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+3]
InChIInChI=1S/C18H11N3O6.2CHNS.CNS.Ru/c22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;3*2-1-3;/h1-8H,(H,22,23)(H,24,25)(H,26,27);2*3H;;/q;;;-1;+3/p-2
InChIKeyNZMFQQDDCWCMFH-UHFFFAOYSA-L
MW640.63 g/mol
LogP2.99
Rot. Bonds5

About 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate;dithiocyanate

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate;dithiocyanate (PubChem CID 58120698) has the molecular formula C21H11N6O6RuS3 and a molecular weight of 640.63 g/mol. Its IUPAC name is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate;dithiocyanate.

Molecular Properties

Compound Name2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate;dithiocyanate
PubChem CID58120698
Molecular FormulaC21H11N6O6RuS3
Molecular Weight640.63 g/mol
Exact Mass640.89
IUPAC Name2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate;dithiocyanate
SMILESN#C[S-].N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+3]
InChIInChI=1S/C18H11N3O6.2CHNS.CNS.Ru/c22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;3*2-1-3;/h1-8H,(H,22,23)(H,24,25)(H,26,27);2*3H;;/q;;;-1;+3/p-2
InChIKeyNZMFQQDDCWCMFH-UHFFFAOYSA-L
XLogP2.99
TPSA220.45 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.63
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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

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
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
4'-Methyl(2,2'-bipyridine)-4-carboxylic acid
CID 11127621
[2,2':6',2''-Terpyridine]-4,4',4''-tricarboxylic acid
CID 11233869
2,3-Dipyridin-2-ylpyridine-4-carboxylic acid
CID 56608918
4,4'-Dicarboxy(phenylethenyl)-2,2'-bipyridine
CID 67361683

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate;dithiocyanate?
The IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate;dithiocyanate (CID 58120698) is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate;dithiocyanate.
What is the SMILES notation for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate;dithiocyanate?
The canonical SMILES for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate;dithiocyanate is N#C[S-].N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+3].
What is the InChIKey of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate;dithiocyanate?
The InChIKey is NZMFQQDDCWCMFH-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H11N3O6.2CHNS.CNS.Ru/c22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;3*2-1-3;/h1-8H,(H,22,23)(H,24,25)(H,26,27);2*3H;;/q;;;-1;+3/p-2.
What are the key properties of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate;dithiocyanate?
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate;dithiocyanate has a molecular weight of 640.63 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate;dithiocyanate is sourced from PubChem (CID 58120698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).