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

C53H46F3N8O5RuS2- — CID 145054864

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

2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)furan-3-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate (PubChem CID 145054864) has the molecular formula C53H46F3N8O5RuS2- and a molecular weight of 1097.20 g/mol. Its IUPAC name is 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)furan-3-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate.

Molecular Properties

• Compound Name: 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)furan-3-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate
• PubChem CID: 145054864
• Molecular Formula: C53H46F3N8O5RuS2-
• Molecular Weight: 1097.20 g/mol
• Exact Mass: 1097.20
• IUPAC Name: 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)furan-3-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate
• SMILES: O=C(O)C1=CC[N-]C(c2cc(C(=O)O)cc(C3C=C(c4coc(N(c5ccccc5)c5ccccc5)c4)C=C[N-]3)n2)=C1.[H]/N=C(/C=C(\[NH-])C1=CC(c2sccc2CCCCCC)=CC[N-]1)C(F)(F)F.[N-]=C=S.[Ru+4]
• InChI: InChI=1S/C33H24N4O5.C19H22F3N3S.CNS.Ru/c38-32(39)22-12-14-35-28(16-22)30-18-23(33(40)41)17-29(36-30)27-15-21(11-13-34-27)24-19-31(42-20-24)37(25-7-3-1-4-8-25)26-9-5-2-6-10-26;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;/h1-13,15-20,27H,14H2,(H,38,39)(H,40,41);7-8,10-12,23-24H,2-6,9H2,1H3;;/q2*-2;-1;+4/b;15-12-,24-17-
• InChIKey: XRCCCJVUOIXWDC-NQAHWAGXSA-N
• XLogP: 15.31
• TPSA: 216.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1097.20
LogP ≤ 5	15.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)furan-3-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate (CID 145054864) is 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)furan-3-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate.

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

The canonical SMILES for 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)furan-3-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate is O=C(O)C1=CC[N-]C(c2cc(C(=O)O)cc(C3C=C(c4coc(N(c5ccccc5)c5ccccc5)c4)C=C[N-]3)n2)=C1.[H]/N=C(/C=C(\[NH-])C1=CC(c2sccc2CCCCCC)=CC[N-]1)C(F)(F)F.[N-]=C=S.[Ru+4].

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

The InChIKey is XRCCCJVUOIXWDC-NQAHWAGXSA-N. The full InChI is InChI=1S/C33H24N4O5.C19H22F3N3S.CNS.Ru/c38-32(39)22-12-14-35-28(16-22)30-18-23(33(40)41)17-29(36-30)27-15-21(11-13-34-27)24-19-31(42-20-24)37(25-7-3-1-4-8-25)26-9-5-2-6-10-26;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;/h1-13,15-20,27H,14H2,(H,38,39)(H,40,41);7-8,10-12,23-24H,2-6,9H2,1H3;;/q2*-2;-1;+4/b;15-12-,24-17-;;.

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

2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)furan-3-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate has a molecular weight of 1097.20 g/mol, XLogP of 15.31, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)furan-3-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 145054864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).