[3-amino-4,4,4-trifluoro-1-[5-(4-methyl-2-octyl-2,3-dihydrothiophen-5-yl)pyrrol-1-id-2-yl]butyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate

C51H54F3N8O4RuS2- — CID 145055278

About [3-amino-4,4,4-trifluoro-1-[5-(4-methyl-2-octyl-2,3-dihydrothiophen-5-yl)pyrrol-1-id-2-yl]butyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate

[3-amino-4,4,4-trifluoro-1-[5-(4-methyl-2-octyl-2,3-dihydrothiophen-5-yl)pyrrol-1-id-2-yl]butyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate (PubChem CID 145055278) has the molecular formula C51H54F3N8O4RuS2- and a molecular weight of 1065.24 g/mol. Its IUPAC name is [3-amino-4,4,4-trifluoro-1-[5-(4-methyl-2-octyl-2,3-dihydrothiophen-5-yl)pyrrol-1-id-2-yl]butyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate.

Molecular Properties

• Compound Name: [3-amino-4,4,4-trifluoro-1-[5-(4-methyl-2-octyl-2,3-dihydrothiophen-5-yl)pyrrol-1-id-2-yl]butyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate
• PubChem CID: 145055278
• Molecular Formula: C51H54F3N8O4RuS2-
• Molecular Weight: 1065.24 g/mol
• Exact Mass: 1065.27
• IUPAC Name: [3-amino-4,4,4-trifluoro-1-[5-(4-methyl-2-octyl-2,3-dihydrothiophen-5-yl)pyrrol-1-id-2-yl]butyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate
• SMILES: CCCCCCCCC1CC(C)=C(c2ccc(C([NH-])CC(N)C(F)(F)F)[n-]2)S1.O=C(O)C1=CC[N-]C(c2cc(C(=O)O)cc(C3C=C(N(c4ccccc4)c4ccccc4)C=C[N-]3)n2)=C1.[N-]=C=S.[Ru+4]
• InChI: InChI=1S/C29H22N4O4.C21H32F3N3S.CNS.Ru/c34-28(35)19-11-13-30-24(15-19)26-16-20(29(36)37)17-27(32-26)25-18-23(12-14-31-25)33(21-7-3-1-4-8-21)22-9-5-2-6-10-22;1-3-4-5-6-7-8-9-15-12-14(2)20(28-15)18-11-10-17(27-18)16(25)13-19(26)21(22,23)24;2-1-3;/h1-12,14-18,25H,13H2,(H,34,35)(H,36,37);10-11,15-16,19,25H,3-9,12-13,26H2,1-2H3;;/q2*-2;-1;+4
• InChIKey: HWJWLEFQKKCPAL-UHFFFAOYSA-N
• XLogP: 13.84
• TPSA: 205.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.24
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 [3-amino-4,4,4-trifluoro-1-[5-(4-methyl-2-octyl-2,3-dihydrothiophen-5-yl)pyrrol-1-id-2-yl]butyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate?

The IUPAC name of [3-amino-4,4,4-trifluoro-1-[5-(4-methyl-2-octyl-2,3-dihydrothiophen-5-yl)pyrrol-1-id-2-yl]butyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate (CID 145055278) is [3-amino-4,4,4-trifluoro-1-[5-(4-methyl-2-octyl-2,3-dihydrothiophen-5-yl)pyrrol-1-id-2-yl]butyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate.

What is the SMILES notation for [3-amino-4,4,4-trifluoro-1-[5-(4-methyl-2-octyl-2,3-dihydrothiophen-5-yl)pyrrol-1-id-2-yl]butyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate?

The canonical SMILES for [3-amino-4,4,4-trifluoro-1-[5-(4-methyl-2-octyl-2,3-dihydrothiophen-5-yl)pyrrol-1-id-2-yl]butyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate is CCCCCCCCC1CC(C)=C(c2ccc(C([NH-])CC(N)C(F)(F)F)[n-]2)S1.O=C(O)C1=CC[N-]C(c2cc(C(=O)O)cc(C3C=C(N(c4ccccc4)c4ccccc4)C=C[N-]3)n2)=C1.[N-]=C=S.[Ru+4].

What is the InChIKey of [3-amino-4,4,4-trifluoro-1-[5-(4-methyl-2-octyl-2,3-dihydrothiophen-5-yl)pyrrol-1-id-2-yl]butyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate?

The InChIKey is HWJWLEFQKKCPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O4.C21H32F3N3S.CNS.Ru/c34-28(35)19-11-13-30-24(15-19)26-16-20(29(36)37)17-27(32-26)25-18-23(12-14-31-25)33(21-7-3-1-4-8-21)22-9-5-2-6-10-22;1-3-4-5-6-7-8-9-15-12-14(2)20(28-15)18-11-10-17(27-18)16(25)13-19(26)21(22,23)24;2-1-3;/h1-12,14-18,25H,13H2,(H,34,35)(H,36,37);10-11,15-16,19,25H,3-9,12-13,26H2,1-2H3;;/q2*-2;-1;+4.

What are the key properties of [3-amino-4,4,4-trifluoro-1-[5-(4-methyl-2-octyl-2,3-dihydrothiophen-5-yl)pyrrol-1-id-2-yl]butyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate?

[3-amino-4,4,4-trifluoro-1-[5-(4-methyl-2-octyl-2,3-dihydrothiophen-5-yl)pyrrol-1-id-2-yl]butyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate has a molecular weight of 1065.24 g/mol, XLogP of 13.84, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-4,4,4-trifluoro-1-[5-(4-methyl-2-octyl-2,3-dihydrothiophen-5-yl)pyrrol-1-id-2-yl]butyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate is sourced from PubChem (CID 145055278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).