2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-[5-(disulfanyl)thiophen-2-yl]-2-pyridinyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl thiocyanate;ruthenium

C32H19F3N8O6RuS4 — CID 145155991

IUPAC2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-[5-(disulfanyl)thiophen-2-yl]-2-pyridinyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl thiocyanate;ruthenium
SMILESN#CSCn1nc(C(F)(F)F)nc1-c1ccc(-c2ccc(SS)s2)cn1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[Ru]
InChIInChI=1S/C18H11N3O6.C14H8F3N5S4.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;15-14(16,17)13-20-12(22(21-13)7-24-6-18)9-2-1-8(5-19-9)10-3-4-11(25-10)26-23;/h1-8H,(H,22,23)(H,24,25)(H,26,27);1-5,23H,7H2;
InChIKeyQUOJCWCDHWMRHZ-UHFFFAOYSA-N
MW897.89 g/mol
LogP7.49
Rot. Bonds10

About 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-[5-(disulfanyl)thiophen-2-yl]-2-pyridinyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl thiocyanate;ruthenium

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-[5-(disulfanyl)thiophen-2-yl]-2-pyridinyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl thiocyanate;ruthenium (PubChem CID 145155991) has the molecular formula C32H19F3N8O6RuS4 and a molecular weight of 897.89 g/mol. Its IUPAC name is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-[5-(disulfanyl)thiophen-2-yl]-2-pyridinyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl thiocyanate;ruthenium.

Molecular Properties

Compound Name2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-[5-(disulfanyl)thiophen-2-yl]-2-pyridinyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl thiocyanate;ruthenium
PubChem CID145155991
Molecular FormulaC32H19F3N8O6RuS4
Molecular Weight897.89 g/mol
Exact Mass897.93
IUPAC Name2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-[5-(disulfanyl)thiophen-2-yl]-2-pyridinyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl thiocyanate;ruthenium
SMILESN#CSCn1nc(C(F)(F)F)nc1-c1ccc(-c2ccc(SS)s2)cn1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[Ru]
InChIInChI=1S/C18H11N3O6.C14H8F3N5S4.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;15-14(16,17)13-20-12(22(21-13)7-24-6-18)9-2-1-8(5-19-9)10-3-4-11(25-10)26-23;/h1-8H,(H,22,23)(H,24,25)(H,26,27);1-5,23H,7H2;
InChIKeyQUOJCWCDHWMRHZ-UHFFFAOYSA-N
XLogP7.49
TPSA217.96 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.89
LogP ≤ 57.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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-(3-Hexylthiophen-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 140655795
4-(5-Ethylthiophen-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 140701151
2-(4-Carboxy-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate
CID 144596642
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hept-1-ynylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 144724030
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(5-hept-1-ynylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate
CID 144724042
2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylsulfanyl-2,3-dihydrothiophen-2-yl)-2-pyridinyl]-3-iminobut-1-en-1-amine;isothiocyanate
CID 144975787
2,6-Bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 145051337
2,6-Bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-methylsulfanylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 145051351
2,6-Bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 145051354
2-(4-carboxy-2-pyridinyl)-6-[6-(N-phenylanilino)-4H-pyrimidin-3-id-4-yl]pyridine-4-carboxylic acid;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 145055246
2,6-Bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 145155775

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-[5-(disulfanyl)thiophen-2-yl]-2-pyridinyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl thiocyanate;ruthenium?
The IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-[5-(disulfanyl)thiophen-2-yl]-2-pyridinyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl thiocyanate;ruthenium (CID 145155991) is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-[5-(disulfanyl)thiophen-2-yl]-2-pyridinyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl thiocyanate;ruthenium.
What is the SMILES notation for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-[5-(disulfanyl)thiophen-2-yl]-2-pyridinyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl thiocyanate;ruthenium?
The canonical SMILES for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-[5-(disulfanyl)thiophen-2-yl]-2-pyridinyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl thiocyanate;ruthenium is N#CSCn1nc(C(F)(F)F)nc1-c1ccc(-c2ccc(SS)s2)cn1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[Ru].
What is the InChIKey of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-[5-(disulfanyl)thiophen-2-yl]-2-pyridinyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl thiocyanate;ruthenium?
The InChIKey is QUOJCWCDHWMRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O6.C14H8F3N5S4.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;15-14(16,17)13-20-12(22(21-13)7-24-6-18)9-2-1-8(5-19-9)10-3-4-11(25-10)26-23;/h1-8H,(H,22,23)(H,24,25)(H,26,27);1-5,23H,7H2;.
What are the key properties of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-[5-(disulfanyl)thiophen-2-yl]-2-pyridinyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl thiocyanate;ruthenium?
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-[5-(disulfanyl)thiophen-2-yl]-2-pyridinyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl thiocyanate;ruthenium has a molecular weight of 897.89 g/mol, XLogP of 7.49, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[5-[5-[5-(disulfanyl)thiophen-2-yl]-2-pyridinyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl thiocyanate;ruthenium is sourced from PubChem (CID 145155991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).