4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-naphthalen-1-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

C55H48F3N7O4RuS2 — CID 140780294

About 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-naphthalen-1-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-naphthalen-1-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 140780294) has the molecular formula C55H48F3N7O4RuS2 and a molecular weight of 1093.23 g/mol. Its IUPAC name is 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-naphthalen-1-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-naphthalen-1-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 140780294
• Molecular Formula: C55H48F3N7O4RuS2
• Molecular Weight: 1093.23 g/mol
• Exact Mass: 1093.22
• IUPAC Name: 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-naphthalen-1-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCc1cc(CCCCCC)c(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C#Cc4cccc5ccccc45)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C29H17N3O4.C25H31F3N3S.CNS.Ru/c33-18-35-23-11-13-31-27(15-23)29-17-24(36-19-34)16-28(32-29)26-14-20(10-12-30-26)8-9-22-6-3-5-21-4-1-2-7-25(21)22;1-3-5-7-9-11-18-15-20(12-10-8-6-4-2)32-24(18)19-13-14-29-21(16-19)22-17-23(31-30-22)25(26,27)28;2-1-3;/h1-7,10-19H;13-17H,3-12H2,1-2H3;;/q;2*-1;+2
• InChIKey: GRZRNZJYKDUUHG-UHFFFAOYSA-N
• XLogP: 13.58
• TPSA: 153.45 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.23
LogP ≤ 5	13.58
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': '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-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-naphthalen-1-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The IUPAC name of 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-naphthalen-1-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 140780294) is 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-naphthalen-1-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

What is the SMILES notation for 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-naphthalen-1-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The canonical SMILES for 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-naphthalen-1-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is CCCCCCc1cc(CCCCCC)c(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C#Cc4cccc5ccccc45)ccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-naphthalen-1-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The InChIKey is GRZRNZJYKDUUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N3O4.C25H31F3N3S.CNS.Ru/c33-18-35-23-11-13-31-27(15-23)29-17-24(36-19-34)16-28(32-29)26-14-20(10-12-30-26)8-9-22-6-3-5-21-4-1-2-7-25(21)22;1-3-5-7-9-11-18-15-20(12-10-8-6-4-2)32-24(18)19-13-14-29-21(16-19)22-17-23(31-30-22)25(26,27)28;2-1-3;/h1-7,10-19H;13-17H,3-12H2,1-2H3;;/q;2*-1;+2.

What are the key properties of 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-naphthalen-1-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-naphthalen-1-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1093.23 g/mol, XLogP of 13.58, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-naphthalen-1-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140780294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).