5-(4,5-dimethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-6-pyrimidin-4-yl-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

C46H39F3N8O2RuS4 — CID 153435215

About 5-(4,5-dimethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-6-pyrimidin-4-yl-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

5-(4,5-dimethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-6-pyrimidin-4-yl-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 153435215) has the molecular formula C46H39F3N8O2RuS4 and a molecular weight of 1022.20 g/mol. Its IUPAC name is 5-(4,5-dimethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-6-pyrimidin-4-yl-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 5-(4,5-dimethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-6-pyrimidin-4-yl-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 153435215
• Molecular Formula: C46H39F3N8O2RuS4
• Molecular Weight: 1022.20 g/mol
• Exact Mass: 1022.11
• IUPAC Name: 5-(4,5-dimethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-6-pyrimidin-4-yl-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCc1cc(C)sc1-c1cc(-c2ccnc(-c3cc(OC=O)cc(-c4ccncn4)n3)c2)cs1.Cc1cc(-c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)sc1C.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C30H28N4O2S2.C15H11F3N3S.CNS.Ru/c1-3-4-5-6-7-22-12-20(2)38-30(22)29-14-23(17-37-29)21-8-11-32-26(13-21)28-16-24(36-19-35)15-27(34-28)25-9-10-31-18-33-25;1-8-5-13(22-9(8)2)10-3-4-11(19-7-10)12-6-14(21-20-12)15(16,17)18;2-1-3;/h8-19H,3-7H2,1-2H3;3-7H,1-2H3;;/q;2*-1;+2
• InChIKey: NMQSGGWOIIZAEV-UHFFFAOYSA-N
• XLogP: 13.15
• TPSA: 140.04 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.20
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 5-(4,5-dimethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-6-pyrimidin-4-yl-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The IUPAC name of 5-(4,5-dimethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-6-pyrimidin-4-yl-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 153435215) is 5-(4,5-dimethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-6-pyrimidin-4-yl-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

What is the SMILES notation for 5-(4,5-dimethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-6-pyrimidin-4-yl-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The canonical SMILES for 5-(4,5-dimethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-6-pyrimidin-4-yl-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is CCCCCCc1cc(C)sc1-c1cc(-c2ccnc(-c3cc(OC=O)cc(-c4ccncn4)n3)c2)cs1.Cc1cc(-c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)sc1C.[N-]=C=S.[Ru+2].

What is the InChIKey of 5-(4,5-dimethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-6-pyrimidin-4-yl-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The InChIKey is NMQSGGWOIIZAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O2S2.C15H11F3N3S.CNS.Ru/c1-3-4-5-6-7-22-12-20(2)38-30(22)29-14-23(17-37-29)21-8-11-32-26(13-21)28-16-24(36-19-35)15-27(34-28)25-9-10-31-18-33-25;1-8-5-13(22-9(8)2)10-3-4-11(19-7-10)12-6-14(21-20-12)15(16,17)18;2-1-3;/h8-19H,3-7H2,1-2H3;3-7H,1-2H3;;/q;2*-1;+2.

What are the key properties of 5-(4,5-dimethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-6-pyrimidin-4-yl-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

5-(4,5-dimethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-6-pyrimidin-4-yl-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1022.20 g/mol, XLogP of 13.15, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,5-dimethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-6-pyrimidin-4-yl-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153435215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).