2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]pyrazol-1-id-3-yl]-1,3-thiazole;ruthenium(2+);isothiocyanate

C35H22N8O6RuS3 — CID 145155917

IUPAC2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]pyrazol-1-id-3-yl]-1,3-thiazole;ruthenium(2+);isothiocyanate
SMILESCc1ccc(-c2ccc(-c3cc(-c4nccs4)n[n-]3)nc2)s1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C18H11N3O6.C16H11N4S2.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;1-10-2-5-15(22-10)11-3-4-12(18-9-11)13-8-14(20-19-13)16-17-6-7-21-16;2-1-3;/h1-8H,(H,22,23)(H,24,25)(H,26,27);2-9H,1H3;;/q;2*-1;+2
InChIKeyFQVVDWVWEGWHHB-UHFFFAOYSA-N
MW847.88 g/mol
LogP7.22
Rot. Bonds8

About 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]pyrazol-1-id-3-yl]-1,3-thiazole;ruthenium(2+);isothiocyanate

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]pyrazol-1-id-3-yl]-1,3-thiazole;ruthenium(2+);isothiocyanate (PubChem CID 145155917) has the molecular formula C35H22N8O6RuS3 and a molecular weight of 847.88 g/mol. Its IUPAC name is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]pyrazol-1-id-3-yl]-1,3-thiazole;ruthenium(2+);isothiocyanate.

Molecular Properties

Compound Name2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]pyrazol-1-id-3-yl]-1,3-thiazole;ruthenium(2+);isothiocyanate
PubChem CID145155917
Molecular FormulaC35H22N8O6RuS3
Molecular Weight847.88 g/mol
Exact Mass847.99
IUPAC Name2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]pyrazol-1-id-3-yl]-1,3-thiazole;ruthenium(2+);isothiocyanate
SMILESCc1ccc(-c2ccc(-c3cc(-c4nccs4)n[n-]3)nc2)s1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C18H11N3O6.C16H11N4S2.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;1-10-2-5-15(22-10)11-3-4-12(18-9-11)13-8-14(20-19-13)16-17-6-7-21-16;2-1-3;/h1-8H,(H,22,23)(H,24,25)(H,26,27);2-9H,1H3;;/q;2*-1;+2
InChIKeyFQVVDWVWEGWHHB-UHFFFAOYSA-N
XLogP7.22
TPSA225.64 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.88
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

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
Cis-Bis(isothiocyanato)(2,2'-bipyridyl-4,4'-dicarboxylato)(4,4'-bis(5-(hexylthio)thiophen-2-yl)-2,2'-bipyridyl)ruthenium(II)
CID 155896514
Diethyl 6-[4,5-bis(ethoxycarbonyl)-2-pyridinyl]pyridine-3,4-dicarboxylate;hexane;bis(4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);ruthenium(2+)
CID 139142022
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;chlororuthenium(1+);2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57937090
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 57937094
4-(10-Hexyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648699
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;methyl 2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);isothiocyanate
CID 140648705
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648712
4-(5-Hept-1-ynylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648718
(2E,4E)-5-(5-hept-1-ynylthiophen-2-yl)-N-[1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]ethenyl]penta-2,4-dien-1-imine;2-[6-[1-(prop-2-enylideneamino)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648722
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;methyl 2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;osmium(2+);isothiocyanate
CID 140648737
N-hexyl-N-pentyl-5-[(E)-2-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]ethenyl]thiophen-2-amine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648738

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]pyrazol-1-id-3-yl]-1,3-thiazole;ruthenium(2+);isothiocyanate?
The IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]pyrazol-1-id-3-yl]-1,3-thiazole;ruthenium(2+);isothiocyanate (CID 145155917) is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]pyrazol-1-id-3-yl]-1,3-thiazole;ruthenium(2+);isothiocyanate.
What is the SMILES notation for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]pyrazol-1-id-3-yl]-1,3-thiazole;ruthenium(2+);isothiocyanate?
The canonical SMILES for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]pyrazol-1-id-3-yl]-1,3-thiazole;ruthenium(2+);isothiocyanate is Cc1ccc(-c2ccc(-c3cc(-c4nccs4)n[n-]3)nc2)s1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+2].
What is the InChIKey of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]pyrazol-1-id-3-yl]-1,3-thiazole;ruthenium(2+);isothiocyanate?
The InChIKey is FQVVDWVWEGWHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O6.C16H11N4S2.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;1-10-2-5-15(22-10)11-3-4-12(18-9-11)13-8-14(20-19-13)16-17-6-7-21-16;2-1-3;/h1-8H,(H,22,23)(H,24,25)(H,26,27);2-9H,1H3;;/q;2*-1;+2.
What are the key properties of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]pyrazol-1-id-3-yl]-1,3-thiazole;ruthenium(2+);isothiocyanate?
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]pyrazol-1-id-3-yl]-1,3-thiazole;ruthenium(2+);isothiocyanate has a molecular weight of 847.88 g/mol, XLogP of 7.22, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-[5-(5-methylthiophen-2-yl)-2-pyridinyl]pyrazol-1-id-3-yl]-1,3-thiazole;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 145155917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).