4-(2,5-dihexylthiophen-3-yl)-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

C55H56F3N7O4RuS3 — CID 140780330

About 4-(2,5-dihexylthiophen-3-yl)-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

4-(2,5-dihexylthiophen-3-yl)-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 140780330) has the molecular formula C55H56F3N7O4RuS3 and a molecular weight of 1133.36 g/mol. Its IUPAC name is 4-(2,5-dihexylthiophen-3-yl)-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: 4-(2,5-dihexylthiophen-3-yl)-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: 140780330
• Molecular Formula: C55H56F3N7O4RuS3
• Molecular Weight: 1133.36 g/mol
• Exact Mass: 1133.26
• IUPAC Name: 4-(2,5-dihexylthiophen-3-yl)-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: CCCCCCc1cc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)c(CCCCCC)s1.CCCCCCc1ccsc1C#Cc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C29H25N3O4S.C25H31F3N3S.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;1-3-5-7-9-11-19-16-20(23(32-19)12-10-8-6-4-2)18-13-14-29-21(15-18)22-17-24(31-30-22)25(26,27)28;2-1-3;/h9-20H,2-6H2,1H3;13-17H,3-12H2,1-2H3;;/q;2*-1;+2
• InChIKey: LOBUSJHJAHYSTE-UHFFFAOYSA-N
• XLogP: 14.61
• TPSA: 153.45 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.36
LogP ≤ 5	14.61
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 4-(2,5-dihexylthiophen-3-yl)-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 4-(2,5-dihexylthiophen-3-yl)-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 140780330) is 4-(2,5-dihexylthiophen-3-yl)-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 4-(2,5-dihexylthiophen-3-yl)-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 4-(2,5-dihexylthiophen-3-yl)-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 CCCCCCc1cc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)c(CCCCCC)s1.CCCCCCc1ccsc1C#Cc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 4-(2,5-dihexylthiophen-3-yl)-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 LOBUSJHJAHYSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4S.C25H31F3N3S.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;1-3-5-7-9-11-19-16-20(23(32-19)12-10-8-6-4-2)18-13-14-29-21(15-18)22-17-24(31-30-22)25(26,27)28;2-1-3;/h9-20H,2-6H2,1H3;13-17H,3-12H2,1-2H3;;/q;2*-1;+2.

What are the key properties of 4-(2,5-dihexylthiophen-3-yl)-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?

4-(2,5-dihexylthiophen-3-yl)-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 1133.36 g/mol, XLogP of 14.61, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dihexylthiophen-3-yl)-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 140780330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).