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

C54H48F3N8O5RuS2 — CID 145054919

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

2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-(methylamino)but-1-enyl]azanide;isothiocyanate (PubChem CID 145054919) has the molecular formula C54H48F3N8O5RuS2 and a molecular weight of 1111.23 g/mol. Its IUPAC name is 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-(methylamino)but-1-enyl]azanide;isothiocyanate.

Molecular Properties

• Compound Name: 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-(methylamino)but-1-enyl]azanide;isothiocyanate
• PubChem CID: 145054919
• Molecular Formula: C54H48F3N8O5RuS2
• Molecular Weight: 1111.23 g/mol
• Exact Mass: 1111.22
• IUPAC Name: 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-(methylamino)but-1-enyl]azanide;isothiocyanate
• SMILES: CCCCCCc1ccsc1-c1ccnc(/C([NH-])=C/C(NC)C(F)(F)F)c1.O=C(O)C1=CC[N-]C(c2cc(C(=O)O)cc(-c3cc(-c4cc(N(c5ccccc5)c5ccccc5)co4)ccn3)n2)=C1.[N-]=C=S.[Ru+3]
• InChI: InChI=1S/C33H23N4O5.C20H25F3N3S.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)31-19-26(20-42-31)37(24-7-3-1-4-8-24)25-9-5-2-6-10-25;1-3-4-5-6-7-14-9-11-27-19(14)15-8-10-26-17(12-15)16(24)13-18(25-2)20(21,22)23;2-1-3;/h1-13,15-20H,14H2,(H,38,39)(H,40,41);8-13,18,24-25H,3-7H2,1-2H3;;/q3*-1;+3/b;16-13-
• InChIKey: MOHOAQYIDRXRTA-HRCOCHKWSA-N
• XLogP: 14.44
• TPSA: 201.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1111.23
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-(methylamino)but-1-enyl]azanide;isothiocyanate (CID 145054919) is 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-(methylamino)but-1-enyl]azanide;isothiocyanate.

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

The canonical SMILES for 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-(methylamino)but-1-enyl]azanide;isothiocyanate is CCCCCCc1ccsc1-c1ccnc(/C([NH-])=C/C(NC)C(F)(F)F)c1.O=C(O)C1=CC[N-]C(c2cc(C(=O)O)cc(-c3cc(-c4cc(N(c5ccccc5)c5ccccc5)co4)ccn3)n2)=C1.[N-]=C=S.[Ru+3].

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

The InChIKey is MOHOAQYIDRXRTA-HRCOCHKWSA-N. The full InChI is InChI=1S/C33H23N4O5.C20H25F3N3S.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)31-19-26(20-42-31)37(24-7-3-1-4-8-24)25-9-5-2-6-10-25;1-3-4-5-6-7-14-9-11-27-19(14)15-8-10-26-17(12-15)16(24)13-18(25-2)20(21,22)23;2-1-3;/h1-13,15-20H,14H2,(H,38,39)(H,40,41);8-13,18,24-25H,3-7H2,1-2H3;;/q3*-1;+3/b;16-13-;;.

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

2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-(methylamino)but-1-enyl]azanide;isothiocyanate has a molecular weight of 1111.23 g/mol, XLogP of 14.44, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[4-(N-phenylanilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-(methylamino)but-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 145054919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).