2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate

C51H45F3N8O5RuS2 — CID 145054955

About 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate

2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate (PubChem CID 145054955) has the molecular formula C51H45F3N8O5RuS2 and a molecular weight of 1072.17 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate
• PubChem CID: 145054955
• Molecular Formula: C51H45F3N8O5RuS2
• Molecular Weight: 1072.17 g/mol
• Exact Mass: 1072.19
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate
• SMILES: O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)o4)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(SCCCCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C33H22N4O5.C17H23F3N3S.CNS.Ru/c38-32(39)22-14-16-35-27(18-22)29-20-23(33(40)41)19-28(36-29)26-17-21(13-15-34-26)30-11-12-31(42-30)37(24-7-3-1-4-8-24)25-9-5-2-6-10-25;1-2-3-4-5-6-7-10-24-13-8-9-23-15(11-13)14(21)12-16(22)17(18,19)20;2-1-3;/h1-20H,(H,38,39)(H,40,41);8-9,11-12,21-22H,2-7,10H2,1H3;;/q;2*-1;+2/b;14-12-,22-16-
• InChIKey: TZPVKEDBKGBDEU-ZQGGLWLVSA-N
• XLogP: 14.50
• TPSA: 212.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.17
LogP ≤ 5	14.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate (CID 145054955) is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate.

What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate?

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate is O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)o4)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(SCCCCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].

What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate?

The InChIKey is TZPVKEDBKGBDEU-ZQGGLWLVSA-N. The full InChI is InChI=1S/C33H22N4O5.C17H23F3N3S.CNS.Ru/c38-32(39)22-14-16-35-27(18-22)29-20-23(33(40)41)19-28(36-29)26-17-21(13-15-34-26)30-11-12-31(42-30)37(24-7-3-1-4-8-24)25-9-5-2-6-10-25;1-2-3-4-5-6-7-10-24-13-8-9-23-15(11-13)14(21)12-16(22)17(18,19)20;2-1-3;/h1-20H,(H,38,39)(H,40,41);8-9,11-12,21-22H,2-7,10H2,1H3;;/q;2*-1;+2/b;14-12-,22-16-;;.

What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate?

2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate has a molecular weight of 1072.17 g/mol, XLogP of 14.50, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-(4-octylsulfanyl-2-pyridinyl)but-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 145054955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).