5-(3,5-dipropoxyphenyl)-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

C51H46F3N7O6RuS2 — CID 140780354

About 5-(3,5-dipropoxyphenyl)-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

5-(3,5-dipropoxyphenyl)-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 140780354) has the molecular formula C51H46F3N7O6RuS2 and a molecular weight of 1075.17 g/mol. Its IUPAC name is 5-(3,5-dipropoxyphenyl)-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: 5-(3,5-dipropoxyphenyl)-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: 140780354
• Molecular Formula: C51H46F3N7O6RuS2
• Molecular Weight: 1075.17 g/mol
• Exact Mass: 1075.19
• IUPAC Name: 5-(3,5-dipropoxyphenyl)-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: CCCCCCc1ccsc1C#Cc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.CCCOc1cc(OCCC)cc(-c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C29H25N3O4S.C21H21F3N3O2.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;1-3-7-28-16-9-15(10-17(11-16)29-8-4-2)14-5-6-18(25-13-14)19-12-20(27-26-19)21(22,23)24;2-1-3;/h9-20H,2-6H2,1H3;5-6,9-13H,3-4,7-8H2,1-2H3;;/q;2*-1;+2
• InChIKey: CGNABSYNHFGCJX-UHFFFAOYSA-N
• XLogP: 11.88
• TPSA: 171.91 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.17
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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 5-(3,5-dipropoxyphenyl)-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 5-(3,5-dipropoxyphenyl)-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 140780354) is 5-(3,5-dipropoxyphenyl)-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 5-(3,5-dipropoxyphenyl)-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 5-(3,5-dipropoxyphenyl)-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 CCCCCCc1ccsc1C#Cc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.CCCOc1cc(OCCC)cc(-c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 5-(3,5-dipropoxyphenyl)-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 CGNABSYNHFGCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4S.C21H21F3N3O2.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;1-3-7-28-16-9-15(10-17(11-16)29-8-4-2)14-5-6-18(25-13-14)19-12-20(27-26-19)21(22,23)24;2-1-3;/h9-20H,2-6H2,1H3;5-6,9-13H,3-4,7-8H2,1-2H3;;/q;2*-1;+2.

What are the key properties of 5-(3,5-dipropoxyphenyl)-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?

5-(3,5-dipropoxyphenyl)-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 1075.17 g/mol, XLogP of 11.88, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,5-dipropoxyphenyl)-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 140780354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).