[2-[4-formyloxy-6-[4-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

C47H34F3N7O4RuS4 — CID 140780316

About [2-[4-formyloxy-6-[4-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

[2-[4-formyloxy-6-[4-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 140780316) has the molecular formula C47H34F3N7O4RuS4 and a molecular weight of 1047.17 g/mol. Its IUPAC name is [2-[4-formyloxy-6-[4-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: [2-[4-formyloxy-6-[4-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 140780316
• Molecular Formula: C47H34F3N7O4RuS4
• Molecular Weight: 1047.17 g/mol
• Exact Mass: 1047.06
• IUPAC Name: [2-[4-formyloxy-6-[4-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C#Cc4ccc(-c5cccs5)s4)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C27H15N3O4S2.C19H19F3N3S.CNS.Ru/c31-16-33-19-8-10-29-23(13-19)25-15-20(34-17-32)14-24(30-25)22-12-18(7-9-28-22)3-4-21-5-6-27(36-21)26-2-1-11-35-26;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;2-1-3;/h1-2,5-17H;7-12H,2-6H2,1H3;;/q;2*-1;+2
• InChIKey: AZQATAQDVAXKMF-UHFFFAOYSA-N
• XLogP: 12.09
• TPSA: 153.45 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.17
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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 [2-[4-formyloxy-6-[4-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The IUPAC name of [2-[4-formyloxy-6-[4-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 140780316) is [2-[4-formyloxy-6-[4-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

What is the SMILES notation for [2-[4-formyloxy-6-[4-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The canonical SMILES for [2-[4-formyloxy-6-[4-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C#Cc4ccc(-c5cccs5)s4)ccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of [2-[4-formyloxy-6-[4-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The InChIKey is AZQATAQDVAXKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15N3O4S2.C19H19F3N3S.CNS.Ru/c31-16-33-19-8-10-29-23(13-19)25-15-20(34-17-32)14-24(30-25)22-12-18(7-9-28-22)3-4-21-5-6-27(36-21)26-2-1-11-35-26;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;2-1-3;/h1-2,5-17H;7-12H,2-6H2,1H3;;/q;2*-1;+2.

What are the key properties of [2-[4-formyloxy-6-[4-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

[2-[4-formyloxy-6-[4-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 1047.17 g/mol, XLogP of 12.09, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-formyloxy-6-[4-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140780316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).