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

C50H44F3N7O4RuS4 — CID 153435230

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

[2-[4-formyloxy-6-[4-(5-hexyl-2-thiophen-2-ylthiophen-3-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(5-pentylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 153435230) has the molecular formula C50H44F3N7O4RuS4 and a molecular weight of 1093.28 g/mol. Its IUPAC name is [2-[4-formyloxy-6-[4-(5-hexyl-2-thiophen-2-ylthiophen-3-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(5-pentylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: [2-[4-formyloxy-6-[4-(5-hexyl-2-thiophen-2-ylthiophen-3-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(5-pentylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 153435230
• Molecular Formula: C50H44F3N7O4RuS4
• Molecular Weight: 1093.28 g/mol
• Exact Mass: 1093.13
• IUPAC Name: [2-[4-formyloxy-6-[4-(5-hexyl-2-thiophen-2-ylthiophen-3-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(5-pentylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCc1cc(-c2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)c(-c2cccs2)s1.CCCCCc1ccc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C31H27N3O4S2.C18H17F3N3S.CNS.Ru/c1-2-3-4-5-7-24-18-25(31(40-24)30-8-6-13-39-30)21-9-11-32-26(14-21)28-16-23(38-20-36)17-29(34-28)27-15-22(37-19-35)10-12-33-27;1-2-3-4-5-13-6-7-16(25-13)12-8-9-22-14(10-12)15-11-17(24-23-15)18(19,20)21;2-1-3;/h6,8-20H,2-5,7H2,1H3;6-11H,2-5H2,1H3;;/q;2*-1;+2
• InChIKey: DOJFHEMAEDSIHY-UHFFFAOYSA-N
• XLogP: 14.09
• TPSA: 153.45 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.28
LogP ≤ 5	14.09
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'}

Frequently Asked Questions

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

The IUPAC name of [2-[4-formyloxy-6-[4-(5-hexyl-2-thiophen-2-ylthiophen-3-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(5-pentylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 153435230) is [2-[4-formyloxy-6-[4-(5-hexyl-2-thiophen-2-ylthiophen-3-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(5-pentylthiophen-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-(5-hexyl-2-thiophen-2-ylthiophen-3-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(5-pentylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The canonical SMILES for [2-[4-formyloxy-6-[4-(5-hexyl-2-thiophen-2-ylthiophen-3-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(5-pentylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is CCCCCCc1cc(-c2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)c(-c2cccs2)s1.CCCCCc1ccc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.[N-]=C=S.[Ru+2].

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

The InChIKey is DOJFHEMAEDSIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4S2.C18H17F3N3S.CNS.Ru/c1-2-3-4-5-7-24-18-25(31(40-24)30-8-6-13-39-30)21-9-11-32-26(14-21)28-16-23(38-20-36)17-29(34-28)27-15-22(37-19-35)10-12-33-27;1-2-3-4-5-13-6-7-16(25-13)12-8-9-22-14(10-12)15-11-17(24-23-15)18(19,20)21;2-1-3;/h6,8-20H,2-5,7H2,1H3;6-11H,2-5H2,1H3;;/q;2*-1;+2.

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

[2-[4-formyloxy-6-[4-(5-hexyl-2-thiophen-2-ylthiophen-3-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(5-pentylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 1093.28 g/mol, XLogP of 14.09, 19 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-(5-hexyl-2-thiophen-2-ylthiophen-3-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(5-pentylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153435230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).