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

C47H46F3N7O5RuS2 — CID 140780439

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

5-(2-ethylhexoxy)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 140780439) has the molecular formula C47H46F3N7O5RuS2 and a molecular weight of 1011.13 g/mol. Its IUPAC name is 5-(2-ethylhexoxy)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 5-(2-ethylhexoxy)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 140780439
• Molecular Formula: C47H46F3N7O5RuS2
• Molecular Weight: 1011.13 g/mol
• Exact Mass: 1011.20
• IUPAC Name: 5-(2-ethylhexoxy)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• SMILES: CCCCC(CC)COc1ccc(-c2cc(C(F)(F)F)n[n-]2)nc1.CCCCCCc1ccsc1C#Cc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C29H25N3O4S.C17H21F3N3O.CNS.Ru/c1-2-3-4-5-6-22-11-14-37-29(22)8-7-21-9-12-30-25(15-21)27-17-24(36-20-34)18-28(32-27)26-16-23(35-19-33)10-13-31-26;1-3-5-6-12(4-2)11-24-13-7-8-14(21-10-13)15-9-16(23-22-15)17(18,19)20;2-1-3;/h9-20H,2-6H2,1H3;7-10,12H,3-6,11H2,1-2H3;;/q;2*-1;+2
• InChIKey: FAUXKPFRWGITPD-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 162.68 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.13
LogP ≤ 5	11.23
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-(2-ethylhexoxy)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 140780439) is 5-(2-ethylhexoxy)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

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

The canonical SMILES for 5-(2-ethylhexoxy)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is CCCCC(CC)COc1ccc(-c2cc(C(F)(F)F)n[n-]2)nc1.CCCCCCc1ccsc1C#Cc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[N-]=C=S.[Ru+2].

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

The InChIKey is FAUXKPFRWGITPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4S.C17H21F3N3O.CNS.Ru/c1-2-3-4-5-6-22-11-14-37-29(22)8-7-21-9-12-30-25(15-21)27-17-24(36-20-34)18-28(32-27)26-16-23(35-19-33)10-13-31-26;1-3-5-6-12(4-2)11-24-13-7-8-14(21-10-13)15-9-16(23-22-15)17(18,19)20;2-1-3;/h9-20H,2-6H2,1H3;7-10,12H,3-6,11H2,1-2H3;;/q;2*-1;+2.

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

5-(2-ethylhexoxy)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1011.13 g/mol, XLogP of 11.23, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-ethylhexoxy)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140780439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).