[(Z)-3-amino-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate

C53H48F3N8O5RuS2- — CID 145055002

About [(Z)-3-amino-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate

[(Z)-3-amino-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate (PubChem CID 145055002) has the molecular formula C53H48F3N8O5RuS2- and a molecular weight of 1099.22 g/mol. Its IUPAC name is [(Z)-3-amino-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: [(Z)-3-amino-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
• PubChem CID: 145055002
• Molecular Formula: C53H48F3N8O5RuS2-
• Molecular Weight: 1099.22 g/mol
• Exact Mass: 1099.22
• IUPAC Name: [(Z)-3-amino-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCC1=C(c2ccnc(/C([NH-])=C/C(N)C(F)(F)F)c2)SCC1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(C3C=C(c4cc(N(c5ccccc5)c5ccccc5)co4)C=C[N-]3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C33H23N4O5.C19H25F3N3S.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;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-25-16(11-14)15(23)12-17(24)19(20,21)22;2-1-3;/h1-20,27H,(H,38,39)(H,40,41);7,9,11-12,17,23H,2-6,8,10,24H2,1H3;;/q3*-1;+2/b;15-12-
• InChIKey: DGEVACZNVLCEFY-ITGOBVPDSA-N
• XLogP: 14.47
• TPSA: 215.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.22
LogP ≤ 5	14.47
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 [(Z)-3-amino-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

The IUPAC name of [(Z)-3-amino-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate (CID 145055002) is [(Z)-3-amino-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate.

What is the SMILES notation for [(Z)-3-amino-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

The canonical SMILES for [(Z)-3-amino-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate is CCCCCCC1=C(c2ccnc(/C([NH-])=C/C(N)C(F)(F)F)c2)SCC1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(C3C=C(c4cc(N(c5ccccc5)c5ccccc5)co4)C=C[N-]3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of [(Z)-3-amino-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

The InChIKey is DGEVACZNVLCEFY-ITGOBVPDSA-N. The full InChI is InChI=1S/C33H23N4O5.C19H25F3N3S.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;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-25-16(11-14)15(23)12-17(24)19(20,21)22;2-1-3;/h1-20,27H,(H,38,39)(H,40,41);7,9,11-12,17,23H,2-6,8,10,24H2,1H3;;/q3*-1;+2/b;15-12-;;.

What are the key properties of [(Z)-3-amino-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

[(Z)-3-amino-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate has a molecular weight of 1099.22 g/mol, XLogP of 14.47, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-3-amino-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[4-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 145055002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).