[(Z)-1-[5-(4-tert-butylphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate

C46H36F3N7O4RuS3 — CID 144994690

About [(Z)-1-[5-(4-tert-butylphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate

[(Z)-1-[5-(4-tert-butylphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate (PubChem CID 144994690) has the molecular formula C46H36F3N7O4RuS3 and a molecular weight of 1005.10 g/mol. Its IUPAC name is [(Z)-1-[5-(4-tert-butylphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: [(Z)-1-[5-(4-tert-butylphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
• PubChem CID: 144994690
• Molecular Formula: C46H36F3N7O4RuS3
• Molecular Weight: 1005.10 g/mol
• Exact Mass: 1005.10
• IUPAC Name: [(Z)-1-[5-(4-tert-butylphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
• SMILES: Cc1ccc(-c2cc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)cs2)s1.[H]/N=C(/C=C(\[NH-])c1ccc(-c2ccc(C(C)(C)C)cc2)cn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C26H17N3O4S2.C19H19F3N3.CNS.Ru/c1-14-2-3-23(35-14)24-12-18(13-34-24)15-4-6-27-19(8-15)21-10-17(26(32)33)11-22(29-21)20-9-16(25(30)31)5-7-28-20;1-18(2,3)14-7-4-12(5-8-14)13-6-9-16(25-11-13)15(23)10-17(24)19(20,21)22;2-1-3;/h2-13H,1H3,(H,30,31)(H,32,33);4-11,23-24H,1-3H3;;/q;2*-1;+2/b;15-10-,24-17-
• InChIKey: FCEHUTURCMTWTD-WVPIMXFJSA-N
• XLogP: 13.04
• TPSA: 196.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.10
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[5-(4-tert-butylphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

The IUPAC name of [(Z)-1-[5-(4-tert-butylphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate (CID 144994690) is [(Z)-1-[5-(4-tert-butylphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate.

What is the SMILES notation for [(Z)-1-[5-(4-tert-butylphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

The canonical SMILES for [(Z)-1-[5-(4-tert-butylphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate is Cc1ccc(-c2cc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)cs2)s1.[H]/N=C(/C=C(\[NH-])c1ccc(-c2ccc(C(C)(C)C)cc2)cn1)C(F)(F)F.[N-]=C=S.[Ru+2].

What is the InChIKey of [(Z)-1-[5-(4-tert-butylphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

The InChIKey is FCEHUTURCMTWTD-WVPIMXFJSA-N. The full InChI is InChI=1S/C26H17N3O4S2.C19H19F3N3.CNS.Ru/c1-14-2-3-23(35-14)24-12-18(13-34-24)15-4-6-27-19(8-15)21-10-17(26(32)33)11-22(29-21)20-9-16(25(30)31)5-7-28-20;1-18(2,3)14-7-4-12(5-8-14)13-6-9-16(25-11-13)15(23)10-17(24)19(20,21)22;2-1-3;/h2-13H,1H3,(H,30,31)(H,32,33);4-11,23-24H,1-3H3;;/q;2*-1;+2/b;15-10-,24-17-;;.

What are the key properties of [(Z)-1-[5-(4-tert-butylphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

[(Z)-1-[5-(4-tert-butylphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate has a molecular weight of 1005.10 g/mol, XLogP of 13.04, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1-[5-(4-tert-butylphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 144994690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).