2-(3H-1-benzothiophen-3-id-2-yl)-4-(3-hexylthiophen-2-yl)-6-[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+)

C51H39F3N6O6RuS2 — CID 153445668

About 2-(3H-1-benzothiophen-3-id-2-yl)-4-(3-hexylthiophen-2-yl)-6-[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+)

2-(3H-1-benzothiophen-3-id-2-yl)-4-(3-hexylthiophen-2-yl)-6-[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+) (PubChem CID 153445668) has the molecular formula C51H39F3N6O6RuS2 and a molecular weight of 1054.11 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)-4-(3-hexylthiophen-2-yl)-6-[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+).

Molecular Properties

• Compound Name: 2-(3H-1-benzothiophen-3-id-2-yl)-4-(3-hexylthiophen-2-yl)-6-[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+)
• PubChem CID: 153445668
• Molecular Formula: C51H39F3N6O6RuS2
• Molecular Weight: 1054.11 g/mol
• Exact Mass: 1054.14
• IUPAC Name: 2-(3H-1-benzothiophen-3-id-2-yl)-4-(3-hexylthiophen-2-yl)-6-[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+)
• SMILES: CCCCCCc1ccsc1-c1cc(-c2cc(C(F)(F)F)n[n-]2)nc(-c2[c-]c3ccccc3s2)c1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[Ru+2]
• InChI: InChI=1S/C27H22F3N3S2.C24H17N3O6.Ru/c1-2-3-4-5-8-17-11-12-34-26(17)19-13-20(21-16-25(33-32-21)27(28,29)30)31-22(14-19)24-15-18-9-6-7-10-23(18)35-24;28-15-31-8-3-18-1-6-25-21(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;/h6-7,9-14,16H,2-5,8H2,1H3;1-17H;/q-2;;+2/b;8-3+,9-4+,10-5+
• InChIKey: BDLVHEBULFNSMO-ZQCFWGKCSA-N
• XLogP: 12.29
• TPSA: 157.45 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.11
LogP ≤ 5	12.29
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)-4-(3-hexylthiophen-2-yl)-6-[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+)?

The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)-4-(3-hexylthiophen-2-yl)-6-[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+) (CID 153445668) is 2-(3H-1-benzothiophen-3-id-2-yl)-4-(3-hexylthiophen-2-yl)-6-[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+).

What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)-4-(3-hexylthiophen-2-yl)-6-[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+)?

The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)-4-(3-hexylthiophen-2-yl)-6-[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+) is CCCCCCc1ccsc1-c1cc(-c2cc(C(F)(F)F)n[n-]2)nc(-c2[c-]c3ccccc3s2)c1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[Ru+2].

What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)-4-(3-hexylthiophen-2-yl)-6-[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+)?

The InChIKey is BDLVHEBULFNSMO-ZQCFWGKCSA-N. The full InChI is InChI=1S/C27H22F3N3S2.C24H17N3O6.Ru/c1-2-3-4-5-8-17-11-12-34-26(17)19-13-20(21-16-25(33-32-21)27(28,29)30)31-22(14-19)24-15-18-9-6-7-10-23(18)35-24;28-15-31-8-3-18-1-6-25-21(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;/h6-7,9-14,16H,2-5,8H2,1H3;1-17H;/q-2;;+2/b;8-3+,9-4+,10-5+;.

What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)-4-(3-hexylthiophen-2-yl)-6-[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+)?

2-(3H-1-benzothiophen-3-id-2-yl)-4-(3-hexylthiophen-2-yl)-6-[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+) has a molecular weight of 1054.11 g/mol, XLogP of 12.29, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-1-benzothiophen-3-id-2-yl)-4-(3-hexylthiophen-2-yl)-6-[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+) is sourced from PubChem (CID 153445668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).