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

C65H47F3N8O6RuS — CID 144731125

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

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate (PubChem CID 144731125) has the molecular formula C65H47F3N8O6RuS and a molecular weight of 1226.27 g/mol. Its IUPAC name is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate.

Molecular Properties

• Compound Name: 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
• PubChem CID: 144731125
• Molecular Formula: C65H47F3N8O6RuS
• Molecular Weight: 1226.27 g/mol
• Exact Mass: 1226.23
• IUPAC Name: 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
• SMILES: CNC(/C=C(\[NH-])c1cc(N(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)ccn1)C(F)(F)F.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C46H36F3N4.C18H11N3O6.CNS.Ru/c1-51-45(46(47,48)49)31-43(50)44-30-42(28-29-52-44)53(40-24-20-38(21-25-40)36-16-12-34(13-17-36)32-8-4-2-5-9-32)41-26-22-39(23-27-41)37-18-14-35(15-19-37)33-10-6-3-7-11-33;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;/h2-31,45,50-51H,1H3;1-8H,(H,22,23)(H,24,25)(H,26,27);;/q-1;;-1;+2/b43-31-
• InChIKey: IMWJNSFQVKRSBB-VETXYPQRSA-N
• XLogP: 15.72
• TPSA: 224.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1226.27
LogP ≤ 5	15.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

The IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate (CID 144731125) is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate.

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

The canonical SMILES for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate is CNC(/C=C(\[NH-])c1cc(N(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)ccn1)C(F)(F)F.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+2].

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

The InChIKey is IMWJNSFQVKRSBB-VETXYPQRSA-N. The full InChI is InChI=1S/C46H36F3N4.C18H11N3O6.CNS.Ru/c1-51-45(46(47,48)49)31-43(50)44-30-42(28-29-52-44)53(40-24-20-38(21-25-40)36-16-12-34(13-17-36)32-8-4-2-5-9-32)41-26-22-39(23-27-41)37-18-14-35(15-19-37)33-10-6-3-7-11-33;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;/h2-31,45,50-51H,1H3;1-8H,(H,22,23)(H,24,25)(H,26,27);;/q-1;;-1;+2/b43-31-;;;.

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

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate has a molecular weight of 1226.27 g/mol, XLogP of 15.72, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 144731125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).