2,6-bis(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate

C53H40F3N8O6RuS — CID 144731172

About 2,6-bis(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate

2,6-bis(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate (PubChem CID 144731172) has the molecular formula C53H40F3N8O6RuS and a molecular weight of 1075.08 g/mol. Its IUPAC name is 2,6-bis(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate.

Molecular Properties

• Compound Name: 2,6-bis(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
• PubChem CID: 144731172
• Molecular Formula: C53H40F3N8O6RuS
• Molecular Weight: 1075.08 g/mol
• Exact Mass: 1075.18
• IUPAC Name: 2,6-bis(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
• SMILES: CNC(/C=C(\[NH-])c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cn1)C(F)(F)F.O=C(O)C1=CC(c2cc(C(=O)O)ccn2)[N-]C(c2cc(C(=O)O)ccn2)=C1.[N-]=C=S.[Ru+3]
• InChI: InChI=1S/C34H28F3N4.C18H12N3O6.CNS.Ru/c1-39-33(34(35,36)37)22-31(38)32-21-20-30(23-40-32)41(28-16-12-26(13-17-28)24-8-4-2-5-9-24)29-18-14-27(15-19-29)25-10-6-3-7-11-25;22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;2-1-3;/h2-23,33,38-39H,1H3;1-8,14H,(H,22,23)(H,24,25)(H,26,27);;/q3*-1;+3/b31-22-
• InChIKey: PXAFKNWBSKTFOL-MEWZWFICSA-N
• XLogP: 12.44
• TPSA: 226.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.08
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

The IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate (CID 144731172) is 2,6-bis(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate.

What is the SMILES notation for 2,6-bis(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

The canonical SMILES for 2,6-bis(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate is CNC(/C=C(\[NH-])c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cn1)C(F)(F)F.O=C(O)C1=CC(c2cc(C(=O)O)ccn2)[N-]C(c2cc(C(=O)O)ccn2)=C1.[N-]=C=S.[Ru+3].

What is the InChIKey of 2,6-bis(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

The InChIKey is PXAFKNWBSKTFOL-MEWZWFICSA-N. The full InChI is InChI=1S/C34H28F3N4.C18H12N3O6.CNS.Ru/c1-39-33(34(35,36)37)22-31(38)32-21-20-30(23-40-32)41(28-16-12-26(13-17-28)24-8-4-2-5-9-24)29-18-14-27(15-19-29)25-10-6-3-7-11-25;22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;2-1-3;/h2-23,33,38-39H,1H3;1-8,14H,(H,22,23)(H,24,25)(H,26,27);;/q3*-1;+3/b31-22-;;;.

What are the key properties of 2,6-bis(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

2,6-bis(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate has a molecular weight of 1075.08 g/mol, XLogP of 12.44, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 144731172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).