4-(2-ethylhexoxy)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate

C42H38F3N7O7RuS — CID 153445650

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

4-(2-ethylhexoxy)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 153445650) has the molecular formula C42H38F3N7O7RuS and a molecular weight of 942.94 g/mol. Its IUPAC name is 4-(2-ethylhexoxy)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 4-(2-ethylhexoxy)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 153445650
• Molecular Formula: C42H38F3N7O7RuS
• Molecular Weight: 942.94 g/mol
• Exact Mass: 943.15
• IUPAC Name: 4-(2-ethylhexoxy)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate
• SMILES: CCCCC(CC)COc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C24H17N3O6.C17H21F3N3O.CNS.Ru/c28-15-31-8-3-18-1-6-25-21(11-18)23-13-20(5-10-33-17-30)14-24(27-23)22-12-19(2-7-26-22)4-9-32-16-29;1-3-5-6-12(4-2)11-24-13-7-8-21-14(9-13)15-10-16(23-22-15)17(18,19)20;2-1-3;/h1-17H;7-10,12H,3-6,11H2,1-2H3;;/q;2*-1;+2/b8-3+,9-4+,10-5+
• InChIKey: QHYDTYRNXJFWAX-UPLNNSHZSA-N
• XLogP: 9.01
• TPSA: 188.98 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.94
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 4-(2-ethylhexoxy)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate?

The IUPAC name of 4-(2-ethylhexoxy)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate (CID 153445650) is 4-(2-ethylhexoxy)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate.

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

The canonical SMILES for 4-(2-ethylhexoxy)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate is CCCCC(CC)COc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[N-]=C=S.[Ru+2].

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

The InChIKey is QHYDTYRNXJFWAX-UPLNNSHZSA-N. The full InChI is InChI=1S/C24H17N3O6.C17H21F3N3O.CNS.Ru/c28-15-31-8-3-18-1-6-25-21(11-18)23-13-20(5-10-33-17-30)14-24(27-23)22-12-19(2-7-26-22)4-9-32-16-29;1-3-5-6-12(4-2)11-24-13-7-8-21-14(9-13)15-10-16(23-22-15)17(18,19)20;2-1-3;/h1-17H;7-10,12H,3-6,11H2,1-2H3;;/q;2*-1;+2/b8-3+,9-4+,10-5+;;;.

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

4-(2-ethylhexoxy)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 942.94 g/mol, XLogP of 9.01, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-ethylhexoxy)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153445650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).