2-(4-carboxy-2-pyridinyl)-6-[4-[4-methyl-5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate

C54H49F3N8O5RuS2- — CID 145054988

About 2-(4-carboxy-2-pyridinyl)-6-[4-[4-methyl-5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate

2-(4-carboxy-2-pyridinyl)-6-[4-[4-methyl-5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate (PubChem CID 145054988) has the molecular formula C54H49F3N8O5RuS2- and a molecular weight of 1112.23 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[4-methyl-5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[4-methyl-5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate
• PubChem CID: 145054988
• Molecular Formula: C54H49F3N8O5RuS2-
• Molecular Weight: 1112.23 g/mol
• Exact Mass: 1112.23
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[4-methyl-5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate
• SMILES: Cc1cc(C2=CC(c3cc(C(=O)O)cc(-c4cc(C(=O)O)ccn4)n3)[N-]C=C2)oc1N(c1ccccc1)c1ccccc1.[H]/N=C(/C=C(\[NH-])C1=CC(C2=C(CCCCCC)CCS2)=CC[N-]1)C(F)(F)F.[N-]=C=S.[Ru+3]
• InChI: InChI=1S/C34H25N4O5.C19H24F3N3S.CNS.Ru/c1-21-16-31(43-32(21)38(25-8-4-2-5-9-25)26-10-6-3-7-11-26)22-12-14-35-27(17-22)29-19-24(34(41)42)20-30(37-29)28-18-23(33(39)40)13-15-36-28;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-25-16(11-14)15(23)12-17(24)19(20,21)22;2-1-3;/h2-20,27H,1H3,(H,39,40)(H,41,42);7,11-12,23-24H,2-6,8-10H2,1H3;;/q-1;-2;-1;+3/b;15-12-,24-17-
• InChIKey: JGNDUUGGRCQJDG-NQAHWAGXSA-N
• XLogP: 15.66
• TPSA: 214.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1112.23
LogP ≤ 5	15.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[4-methyl-5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[4-methyl-5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate (CID 145054988) is 2-(4-carboxy-2-pyridinyl)-6-[4-[4-methyl-5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate.

What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[4-methyl-5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[4-methyl-5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate is Cc1cc(C2=CC(c3cc(C(=O)O)cc(-c4cc(C(=O)O)ccn4)n3)[N-]C=C2)oc1N(c1ccccc1)c1ccccc1.[H]/N=C(/C=C(\[NH-])C1=CC(C2=C(CCCCCC)CCS2)=CC[N-]1)C(F)(F)F.[N-]=C=S.[Ru+3].

What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[4-methyl-5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The InChIKey is JGNDUUGGRCQJDG-NQAHWAGXSA-N. The full InChI is InChI=1S/C34H25N4O5.C19H24F3N3S.CNS.Ru/c1-21-16-31(43-32(21)38(25-8-4-2-5-9-25)26-10-6-3-7-11-26)22-12-14-35-27(17-22)29-19-24(34(41)42)20-30(37-29)28-18-23(33(39)40)13-15-36-28;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-25-16(11-14)15(23)12-17(24)19(20,21)22;2-1-3;/h2-20,27H,1H3,(H,39,40)(H,41,42);7,11-12,23-24H,2-6,8-10H2,1H3;;/q-1;-2;-1;+3/b;15-12-,24-17-;;.

What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[4-methyl-5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate?

2-(4-carboxy-2-pyridinyl)-6-[4-[4-methyl-5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate has a molecular weight of 1112.23 g/mol, XLogP of 15.66, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxy-2-pyridinyl)-6-[4-[4-methyl-5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 145054988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).