4-[2-(3,5-dioctylthiophen-2-yl)ethynyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

C60H58F3N7O6RuS4 — CID 153435287

About 4-[2-(3,5-dioctylthiophen-2-yl)ethynyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

4-[2-(3,5-dioctylthiophen-2-yl)ethynyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 153435287) has the molecular formula C60H58F3N7O6RuS4 and a molecular weight of 1259.50 g/mol. Its IUPAC name is 4-[2-(3,5-dioctylthiophen-2-yl)ethynyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 4-[2-(3,5-dioctylthiophen-2-yl)ethynyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 153435287
• Molecular Formula: C60H58F3N7O6RuS4
• Molecular Weight: 1259.50 g/mol
• Exact Mass: 1259.23
• IUPAC Name: 4-[2-(3,5-dioctylthiophen-2-yl)ethynyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCCCc1cc(CCCCCCCC)c(C#Cc2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.Cc1ccc(-c2sc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)c3c2OCCO3)s1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C31H39F3N3S.C28H19N3O6S2.CNS.Ru/c1-3-5-7-9-11-13-15-25-22-26(16-14-12-10-8-6-4-2)38-29(25)18-17-24-19-20-35-27(21-24)28-23-30(37-36-28)31(32,33)34;1-16-2-3-24(38-16)28-26-25(34-8-9-35-26)27(39-28)17-4-6-29-20(10-17)22-12-19(37-15-33)13-23(31-22)21-11-18(36-14-32)5-7-30-21;2-1-3;/h19-23H,3-16H2,1-2H3;2-7,10-15H,8-9H2,1H3;;/q-1;;-1;+2
• InChIKey: RVZUORZISZBBBZ-UHFFFAOYSA-N
• XLogP: 15.86
• TPSA: 171.91 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1259.50
LogP ≤ 5	15.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dioctylthiophen-2-yl)ethynyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The IUPAC name of 4-[2-(3,5-dioctylthiophen-2-yl)ethynyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 153435287) is 4-[2-(3,5-dioctylthiophen-2-yl)ethynyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

What is the SMILES notation for 4-[2-(3,5-dioctylthiophen-2-yl)ethynyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The canonical SMILES for 4-[2-(3,5-dioctylthiophen-2-yl)ethynyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is CCCCCCCCc1cc(CCCCCCCC)c(C#Cc2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.Cc1ccc(-c2sc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)c3c2OCCO3)s1.[N-]=C=S.[Ru+2].

What is the InChIKey of 4-[2-(3,5-dioctylthiophen-2-yl)ethynyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The InChIKey is RVZUORZISZBBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N3S.C28H19N3O6S2.CNS.Ru/c1-3-5-7-9-11-13-15-25-22-26(16-14-12-10-8-6-4-2)38-29(25)18-17-24-19-20-35-27(21-24)28-23-30(37-36-28)31(32,33)34;1-16-2-3-24(38-16)28-26-25(34-8-9-35-26)27(39-28)17-4-6-29-20(10-17)22-12-19(37-15-33)13-23(31-22)21-11-18(36-14-32)5-7-30-21;2-1-3;/h19-23H,3-16H2,1-2H3;2-7,10-15H,8-9H2,1H3;;/q-1;;-1;+2.

What are the key properties of 4-[2-(3,5-dioctylthiophen-2-yl)ethynyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

4-[2-(3,5-dioctylthiophen-2-yl)ethynyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1259.50 g/mol, XLogP of 15.86, 23 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3,5-dioctylthiophen-2-yl)ethynyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153435287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).