2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylsulfanyl-2,3-dihydrothiophen-2-yl)-2-pyridinyl]-3-iminobut-1-en-1-amine;isothiocyanate

C49H49F3N7O4RuS4+ — CID 144975787

About 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylsulfanyl-2,3-dihydrothiophen-2-yl)-2-pyridinyl]-3-iminobut-1-en-1-amine;isothiocyanate

2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylsulfanyl-2,3-dihydrothiophen-2-yl)-2-pyridinyl]-3-iminobut-1-en-1-amine;isothiocyanate (PubChem CID 144975787) has the molecular formula C49H49F3N7O4RuS4+ and a molecular weight of 1086.31 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylsulfanyl-2,3-dihydrothiophen-2-yl)-2-pyridinyl]-3-iminobut-1-en-1-amine;isothiocyanate.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylsulfanyl-2,3-dihydrothiophen-2-yl)-2-pyridinyl]-3-iminobut-1-en-1-amine;isothiocyanate
• PubChem CID: 144975787
• Molecular Formula: C49H49F3N7O4RuS4+
• Molecular Weight: 1086.31 g/mol
• Exact Mass: 1086.17
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylsulfanyl-2,3-dihydrothiophen-2-yl)-2-pyridinyl]-3-iminobut-1-en-1-amine;isothiocyanate
• SMILES: CCCCCCc1ccsc1C#Cc1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[H]/N=C(/C=C(\N)c1cc(C2SC=CC2SCCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C29H25N3O4S.C19H24F3N3S2.CNS.Ru/c1-2-3-4-5-6-20-11-14-37-27(20)8-7-19-9-12-30-23(15-19)25-17-22(29(35)36)18-26(32-25)24-16-21(28(33)34)10-13-31-24;1-2-3-4-5-9-26-16-7-10-27-18(16)13-6-8-25-15(11-13)14(23)12-17(24)19(20,21)22;2-1-3;/h9-18H,2-6H2,1H3,(H,33,34)(H,35,36);6-8,10-12,16,18,24H,2-5,9,23H2,1H3;;/q;;-1;+2/b;14-12-,24-17-
• InChIKey: MZMQEGODOPADOB-MXGSFECCSA-N
• XLogP: 12.79
• TPSA: 198.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.31
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylsulfanyl-2,3-dihydrothiophen-2-yl)-2-pyridinyl]-3-iminobut-1-en-1-amine;isothiocyanate?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylsulfanyl-2,3-dihydrothiophen-2-yl)-2-pyridinyl]-3-iminobut-1-en-1-amine;isothiocyanate (CID 144975787) is 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylsulfanyl-2,3-dihydrothiophen-2-yl)-2-pyridinyl]-3-iminobut-1-en-1-amine;isothiocyanate.

What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylsulfanyl-2,3-dihydrothiophen-2-yl)-2-pyridinyl]-3-iminobut-1-en-1-amine;isothiocyanate?

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylsulfanyl-2,3-dihydrothiophen-2-yl)-2-pyridinyl]-3-iminobut-1-en-1-amine;isothiocyanate is CCCCCCc1ccsc1C#Cc1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[H]/N=C(/C=C(\N)c1cc(C2SC=CC2SCCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].

What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylsulfanyl-2,3-dihydrothiophen-2-yl)-2-pyridinyl]-3-iminobut-1-en-1-amine;isothiocyanate?

The InChIKey is MZMQEGODOPADOB-MXGSFECCSA-N. The full InChI is InChI=1S/C29H25N3O4S.C19H24F3N3S2.CNS.Ru/c1-2-3-4-5-6-20-11-14-37-27(20)8-7-19-9-12-30-23(15-19)25-17-22(29(35)36)18-26(32-25)24-16-21(28(33)34)10-13-31-24;1-2-3-4-5-9-26-16-7-10-27-18(16)13-6-8-25-15(11-13)14(23)12-17(24)19(20,21)22;2-1-3;/h9-18H,2-6H2,1H3,(H,33,34)(H,35,36);6-8,10-12,16,18,24H,2-5,9,23H2,1H3;;/q;;-1;+2/b;14-12-,24-17-;;.

What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylsulfanyl-2,3-dihydrothiophen-2-yl)-2-pyridinyl]-3-iminobut-1-en-1-amine;isothiocyanate?

2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylsulfanyl-2,3-dihydrothiophen-2-yl)-2-pyridinyl]-3-iminobut-1-en-1-amine;isothiocyanate has a molecular weight of 1086.31 g/mol, XLogP of 12.79, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylsulfanyl-2,3-dihydrothiophen-2-yl)-2-pyridinyl]-3-iminobut-1-en-1-amine;isothiocyanate is sourced from PubChem (CID 144975787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).