4-(3,5-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-phenanthren-9-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

C51H32F3N7O4RuS — CID 140780356

About 4-(3,5-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-phenanthren-9-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

4-(3,5-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-phenanthren-9-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 140780356) has the molecular formula C51H32F3N7O4RuS and a molecular weight of 996.99 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-phenanthren-9-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 4-(3,5-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-phenanthren-9-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 140780356
• Molecular Formula: C51H32F3N7O4RuS
• Molecular Weight: 996.99 g/mol
• Exact Mass: 997.12
• IUPAC Name: 4-(3,5-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-phenanthren-9-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• SMILES: Cc1cc(C)cc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C#Cc4cc5ccccc5c5ccccc45)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C33H19N3O4.C17H13F3N3.CNS.Ru/c37-20-39-25-12-14-35-31(17-25)33-19-26(40-21-38)18-32(36-33)30-15-22(11-13-34-30)9-10-24-16-23-5-1-2-6-27(23)29-8-4-3-7-28(24)29;1-10-5-11(2)7-13(6-10)12-3-4-21-14(8-12)15-9-16(23-22-15)17(18,19)20;2-1-3;/h1-8,11-21H;3-9H,1-2H3;;/q;2*-1;+2
• InChIKey: XYHYDEAMSVNDJD-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 153.45 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.99
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-phenanthren-9-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The IUPAC name of 4-(3,5-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-phenanthren-9-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 140780356) is 4-(3,5-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-phenanthren-9-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

What is the SMILES notation for 4-(3,5-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-phenanthren-9-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The canonical SMILES for 4-(3,5-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-phenanthren-9-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is Cc1cc(C)cc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C#Cc4cc5ccccc5c5ccccc45)ccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 4-(3,5-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-phenanthren-9-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The InChIKey is XYHYDEAMSVNDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19N3O4.C17H13F3N3.CNS.Ru/c37-20-39-25-12-14-35-31(17-25)33-19-26(40-21-38)18-32(36-33)30-15-22(11-13-34-30)9-10-24-16-23-5-1-2-6-27(23)29-8-4-3-7-28(24)29;1-10-5-11(2)7-13(6-10)12-3-4-21-14(8-12)15-9-16(23-22-15)17(18,19)20;2-1-3;/h1-8,11-21H;3-9H,1-2H3;;/q;2*-1;+2.

What are the key properties of 4-(3,5-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-phenanthren-9-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

4-(3,5-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-phenanthren-9-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 996.99 g/mol, XLogP of 11.04, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-phenanthren-9-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140780356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).