2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate

C42H38F3N7O8RuS2 — CID 145155795

About 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate (PubChem CID 145155795) has the molecular formula C42H38F3N7O8RuS2 and a molecular weight of 991.00 g/mol. Its IUPAC name is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate.

Molecular Properties

• Compound Name: 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate
• PubChem CID: 145155795
• Molecular Formula: C42H38F3N7O8RuS2
• Molecular Weight: 991.00 g/mol
• Exact Mass: 991.12
• IUPAC Name: 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate
• SMILES: N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1ccc(-c2sc(CCCCCCCC)c3c2OCCO3)cn1)C(F)(F)F.[Ru+2]
• InChI: InChI=1S/C23H27F3N3O2S.C18H11N3O6.CHNS.Ru/c1-2-3-4-5-6-7-8-18-20-21(31-12-11-30-20)22(32-18)15-9-10-17(29-14-15)16(27)13-19(28)23(24,25)26;22-16(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;2-1-3;/h9-10,13-14,27-28H,2-8,11-12H2,1H3;1-8H,(H,22,23)(H,24,25)(H,26,27);3H;/q-1;;;+2/p-1/b16-13-,28-19-
• InChIKey: UTHOONRYKUQJDX-FPWPBUCGSA-M
• XLogP: 9.77
• TPSA: 253.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.00
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate?

The IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate (CID 145155795) is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate.

What is the SMILES notation for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate?

The canonical SMILES for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate is N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1ccc(-c2sc(CCCCCCCC)c3c2OCCO3)cn1)C(F)(F)F.[Ru+2].

What is the InChIKey of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate?

The InChIKey is UTHOONRYKUQJDX-FPWPBUCGSA-M. The full InChI is InChI=1S/C23H27F3N3O2S.C18H11N3O6.CHNS.Ru/c1-2-3-4-5-6-7-8-18-20-21(31-12-11-30-20)22(32-18)15-9-10-17(29-14-15)16(27)13-19(28)23(24,25)26;22-16(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;2-1-3;/h9-10,13-14,27-28H,2-8,11-12H2,1H3;1-8H,(H,22,23)(H,24,25)(H,26,27);3H;/q-1;;;+2/p-1/b16-13-,28-19-;;;.

What are the key properties of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate?

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate has a molecular weight of 991.00 g/mol, XLogP of 9.77, 15 rotatable bonds, 4 hydrogen bond donors, and 13 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+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate is sourced from PubChem (CID 145155795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).