sodium;2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate

C38H31F3N7NaO6RuS2 — CID 145155776

About sodium;2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate

sodium;2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate (PubChem CID 145155776) has the molecular formula C38H31F3N7NaO6RuS2 and a molecular weight of 926.90 g/mol. Its IUPAC name is sodium;2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate.

Molecular Properties

• Compound Name: sodium;2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate
• PubChem CID: 145155776
• Molecular Formula: C38H31F3N7NaO6RuS2
• Molecular Weight: 926.90 g/mol
• Exact Mass: 927.07
• IUPAC Name: sodium;2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-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-])c1cc(-c2ccc(CCCCCC)s2)ccn1)C(F)(F)F.[Na+].[Ru+2]
• InChI: InChI=1S/C19H21F3N3S.C18H11N3O6.CHNS.Na.Ru/c1-2-3-4-5-6-14-7-8-17(26-14)13-9-10-25-16(11-13)15(23)12-18(24)19(20,21)22;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;;/h7-12,23-24H,2-6H2,1H3;1-8H,(H,22,23)(H,24,25)(H,26,27);3H;;/q-1;;;+1;+2/p-2/b15-12-,24-18-
• InChIKey: NDMUQHIECWAHOI-SGIXHBGISA-L
• XLogP: 4.89
• TPSA: 237.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.90
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 sodium;2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate?

The IUPAC name of sodium;2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate (CID 145155776) is sodium;2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate.

What is the SMILES notation for sodium;2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate?

The canonical SMILES for sodium;2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-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-])c1cc(-c2ccc(CCCCCC)s2)ccn1)C(F)(F)F.[Na+].[Ru+2].

What is the InChIKey of sodium;2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate?

The InChIKey is NDMUQHIECWAHOI-SGIXHBGISA-L. The full InChI is InChI=1S/C19H21F3N3S.C18H11N3O6.CHNS.Na.Ru/c1-2-3-4-5-6-14-7-8-17(26-14)13-9-10-25-16(11-13)15(23)12-18(24)19(20,21)22;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;;/h7-12,23-24H,2-6H2,1H3;1-8H,(H,22,23)(H,24,25)(H,26,27);3H;;/q-1;;;+1;+2/p-2/b15-12-,24-18-;;;;.

What are the key properties of sodium;2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate?

sodium;2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate has a molecular weight of 926.90 g/mol, XLogP of 4.89, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate is sourced from PubChem (CID 145155776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).