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

C52H46F3N7O4RuS2 — CID 140780332

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

[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-pyrrol-1-id-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+) (PubChem CID 140780332) has the molecular formula C52H46F3N7O4RuS2 and a molecular weight of 1055.18 g/mol. Its IUPAC name is [2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-pyrrol-1-id-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+).

Molecular Properties

• Compound Name: [2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-pyrrol-1-id-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+)
• PubChem CID: 140780332
• Molecular Formula: C52H46F3N7O4RuS2
• Molecular Weight: 1055.18 g/mol
• Exact Mass: 1055.20
• IUPAC Name: [2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-pyrrol-1-id-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+)
• SMILES: CCCCCCc1ccsc1-c1cc(-c2ccc[n-]2)nc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCCCc1ccsc1C#Cc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[Ru+2]
• InChI: InChI=1S/C29H25N3O4S.C23H21F3N4S.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;1-2-3-4-5-7-15-9-11-31-22(15)16-12-18(17-8-6-10-27-17)28-19(13-16)20-14-21(30-29-20)23(24,25)26;/h9-20H,2-6H2,1H3;6,8-14H,2-5,7H2,1H3;/q;-2;+2
• InChIKey: UDGDLHYXKHUFRF-UHFFFAOYSA-N
• XLogP: 12.45
• TPSA: 145.25 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.18
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-pyrrol-1-id-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+)?

The IUPAC name of [2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-pyrrol-1-id-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+) (CID 140780332) is [2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-pyrrol-1-id-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+).

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

The canonical SMILES for [2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-pyrrol-1-id-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+) is CCCCCCc1ccsc1-c1cc(-c2ccc[n-]2)nc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCCCc1ccsc1C#Cc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[Ru+2].

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

The InChIKey is UDGDLHYXKHUFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4S.C23H21F3N4S.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;1-2-3-4-5-7-15-9-11-31-22(15)16-12-18(17-8-6-10-27-17)28-19(13-16)20-14-21(30-29-20)23(24,25)26;/h9-20H,2-6H2,1H3;6,8-14H,2-5,7H2,1H3;/q;-2;+2.

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

[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-pyrrol-1-id-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+) has a molecular weight of 1055.18 g/mol, XLogP of 12.45, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-pyrrol-1-id-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+) is sourced from PubChem (CID 140780332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).