sodium;[(Z)-1-[5-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);thiocyanate

C52H44F3N8NaO6RuS2 — CID 145155773

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

sodium;[(Z)-1-[5-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);thiocyanate (PubChem CID 145155773) has the molecular formula C52H44F3N8NaO6RuS2 and a molecular weight of 1122.16 g/mol. Its IUPAC name is sodium;[(Z)-1-[5-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);thiocyanate.

Molecular Properties

• Compound Name: sodium;[(Z)-1-[5-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);thiocyanate
• PubChem CID: 145155773
• Molecular Formula: C52H44F3N8NaO6RuS2
• Molecular Weight: 1122.16 g/mol
• Exact Mass: 1122.17
• IUPAC Name: sodium;[(Z)-1-[5-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);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(-c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)s2)cn1)C(F)(F)F.[Na+].[Ru+2]
• InChI: InChI=1S/C33H34F3N4S.C18H11N3O6.CHNS.Na.Ru/c1-31(2,3)22-8-12-24(13-9-22)40(25-14-10-23(11-15-25)32(4,5)6)30-18-17-28(41-30)21-7-16-27(39-20-21)26(37)19-29(38)33(34,35)36;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;;/h7-20,37-38H,1-6H3;1-8H,(H,22,23)(H,24,25)(H,26,27);3H;;/q-1;;;+1;+2/p-2/b26-19-,38-29-
• InChIKey: FYBBIMLGBZRSME-VLESPSTISA-L
• XLogP: 8.83
• TPSA: 240.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.16
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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;[(Z)-1-[5-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);thiocyanate?

The IUPAC name of sodium;[(Z)-1-[5-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);thiocyanate (CID 145155773) is sodium;[(Z)-1-[5-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);thiocyanate.

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

The canonical SMILES for sodium;[(Z)-1-[5-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);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(-c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)s2)cn1)C(F)(F)F.[Na+].[Ru+2].

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

The InChIKey is FYBBIMLGBZRSME-VLESPSTISA-L. The full InChI is InChI=1S/C33H34F3N4S.C18H11N3O6.CHNS.Na.Ru/c1-31(2,3)22-8-12-24(13-9-22)40(25-14-10-23(11-15-25)32(4,5)6)30-18-17-28(41-30)21-7-16-27(39-20-21)26(37)19-29(38)33(34,35)36;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;;/h7-20,37-38H,1-6H3;1-8H,(H,22,23)(H,24,25)(H,26,27);3H;;/q-1;;;+1;+2/p-2/b26-19-,38-29-;;;;.

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

sodium;[(Z)-1-[5-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);thiocyanate has a molecular weight of 1122.16 g/mol, XLogP of 8.83, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[(Z)-1-[5-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);thiocyanate is sourced from PubChem (CID 145155773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).