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-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

C53H43F3N8O5RuS2 — CID 145054933

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-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-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-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (PubChem CID 145054933) has the molecular formula C53H43F3N8O5RuS2 and a molecular weight of 1094.18 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-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-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-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
• PubChem CID: 145054933
• Molecular Formula: C53H43F3N8O5RuS2
• Molecular Weight: 1094.18 g/mol
• Exact Mass: 1094.18
• 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-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-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(-c2ccc(CCCCCC)s2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C33H22N4O5.C19H21F3N3S.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;1-2-3-4-5-6-14-7-8-17(26-14)13-9-10-25-16(11-13)15(23)12-18(24)19(20,21)22;2-1-3;/h1-20H,(H,38,39)(H,40,41);7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b;15-12-,24-18-
• InChIKey: DOOPRRCMGFYWNL-VQMXESENSA-N
• XLogP: 14.90
• TPSA: 212.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.18
LogP ≤ 5	14.90
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-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-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-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (CID 145054933) 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-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-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-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-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-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-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(-c2ccc(CCCCCC)s2)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-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The InChIKey is DOOPRRCMGFYWNL-VQMXESENSA-N. The full InChI is InChI=1S/C33H22N4O5.C19H21F3N3S.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;1-2-3-4-5-6-14-7-8-17(26-14)13-9-10-25-16(11-13)15(23)12-18(24)19(20,21)22;2-1-3;/h1-20H,(H,38,39)(H,40,41);7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b;15-12-,24-18-;;.

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-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-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-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate has a molecular weight of 1094.18 g/mol, XLogP of 14.90, 16 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-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 145054933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).