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

C59H55F3N8O5RuS2 — CID 145054876

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

2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;[(Z)-1-[4-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+);isothiocyanate (PubChem CID 145054876) has the molecular formula C59H55F3N8O5RuS2 and a molecular weight of 1178.34 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;[(Z)-1-[4-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;[(Z)-1-[4-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+);isothiocyanate
• PubChem CID: 145054876
• Molecular Formula: C59H55F3N8O5RuS2
• Molecular Weight: 1178.34 g/mol
• Exact Mass: 1178.27
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;[(Z)-1-[4-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+);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(-c2sc(CCCCCC)cc2CCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C33H22N4O5.C25H33F3N3S.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;1-3-5-7-9-11-18-15-20(12-10-8-6-4-2)32-24(18)19-13-14-31-22(16-19)21(29)17-23(30)25(26,27)28;2-1-3;/h1-20H,(H,38,39)(H,40,41);13-17,29-30H,3-12H2,1-2H3;;/q;2*-1;+2/b;21-17-,30-23-
• InChIKey: KCCXWAAHQGLESL-PPNLJCGUSA-N
• XLogP: 17.02
• TPSA: 212.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1178.34
LogP ≤ 5	17.02
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;[(Z)-1-[4-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+);isothiocyanate?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;[(Z)-1-[4-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+);isothiocyanate (CID 145054876) is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;[(Z)-1-[4-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+);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;[(Z)-1-[4-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+);isothiocyanate?

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;[(Z)-1-[4-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+);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(-c2sc(CCCCCC)cc2CCCCCC)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;[(Z)-1-[4-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+);isothiocyanate?

The InChIKey is KCCXWAAHQGLESL-PPNLJCGUSA-N. The full InChI is InChI=1S/C33H22N4O5.C25H33F3N3S.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;1-3-5-7-9-11-18-15-20(12-10-8-6-4-2)32-24(18)19-13-14-31-22(16-19)21(29)17-23(30)25(26,27)28;2-1-3;/h1-20H,(H,38,39)(H,40,41);13-17,29-30H,3-12H2,1-2H3;;/q;2*-1;+2/b;21-17-,30-23-;;.

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;[(Z)-1-[4-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+);isothiocyanate?

2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;[(Z)-1-[4-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+);isothiocyanate has a molecular weight of 1178.34 g/mol, XLogP of 17.02, 21 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;[(Z)-1-[4-(3,5-dihexylthiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 145054876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).