2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);7-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-thiol;thiocyanate

C34H20F3N7O8RuS3 — CID 145155883

IUPAC2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);7-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-thiol;thiocyanate
SMILESFC(F)(F)c1cc(-c2ccc(-c3sc(S)c4c3OCCO4)cn2)[n-]n1.N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[Ru+2]
InChIInChI=1S/C18H11N3O6.C15H9F3N3O2S2.CHNS.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;16-15(17,18)10-5-9(20-21-10)8-2-1-7(6-19-8)13-11-12(14(24)25-13)23-4-3-22-11;2-1-3;/h1-8H,(H,22,23)(H,24,25)(H,26,27);1-2,5-6H,3-4H2,(H-,19,20,21,24);3H;/q;-1;;+2/p-1
InChIKeyDLNLNERLXREJHJ-UHFFFAOYSA-M
MW908.84 g/mol
LogP6.22
Rot. Bonds7

About 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);7-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-thiol;thiocyanate

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);7-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-thiol;thiocyanate (PubChem CID 145155883) has the molecular formula C34H20F3N7O8RuS3 and a molecular weight of 908.84 g/mol. Its IUPAC name is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);7-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-thiol;thiocyanate.

Molecular Properties

Compound Name2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);7-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-thiol;thiocyanate
PubChem CID145155883
Molecular FormulaC34H20F3N7O8RuS3
Molecular Weight908.84 g/mol
Exact Mass908.95
IUPAC Name2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);7-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-thiol;thiocyanate
SMILESFC(F)(F)c1cc(-c2ccc(-c3sc(S)c4c3OCCO4)cn2)[n-]n1.N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[Ru+2]
InChIInChI=1S/C18H11N3O6.C15H9F3N3O2S2.CHNS.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;16-15(17,18)10-5-9(20-21-10)8-2-1-7(6-19-8)13-11-12(14(24)25-13)23-4-3-22-11;2-1-3;/h1-8H,(H,22,23)(H,24,25)(H,26,27);1-2,5-6H,3-4H2,(H-,19,20,21,24);3H;/q;-1;;+2/p-1
InChIKeyDLNLNERLXREJHJ-UHFFFAOYSA-M
XLogP6.22
TPSA232.70 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.84
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);7-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-thiol;thiocyanate?
The IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);7-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-thiol;thiocyanate (CID 145155883) is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);7-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-thiol;thiocyanate.
What is the SMILES notation for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);7-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-thiol;thiocyanate?
The canonical SMILES for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);7-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-thiol;thiocyanate is FC(F)(F)c1cc(-c2ccc(-c3sc(S)c4c3OCCO4)cn2)[n-]n1.N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[Ru+2].
What is the InChIKey of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);7-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-thiol;thiocyanate?
The InChIKey is DLNLNERLXREJHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H11N3O6.C15H9F3N3O2S2.CHNS.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;16-15(17,18)10-5-9(20-21-10)8-2-1-7(6-19-8)13-11-12(14(24)25-13)23-4-3-22-11;2-1-3;/h1-8H,(H,22,23)(H,24,25)(H,26,27);1-2,5-6H,3-4H2,(H-,19,20,21,24);3H;/q;-1;;+2/p-1.
What are the key properties of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);7-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-thiol;thiocyanate?
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);7-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-thiol;thiocyanate has a molecular weight of 908.84 g/mol, XLogP of 6.22, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);7-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-thiol;thiocyanate is sourced from PubChem (CID 145155883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).