[2-[6-[4-[2-(4-tert-butylthiophen-2-yl)ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-decylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

C51H48F3N7O4RuS3 — CID 140780313

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

[2-[6-[4-[2-(4-tert-butylthiophen-2-yl)ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-decylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 140780313) has the molecular formula C51H48F3N7O4RuS3 and a molecular weight of 1077.25 g/mol. Its IUPAC name is [2-[6-[4-[2-(4-tert-butylthiophen-2-yl)ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-decylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: [2-[6-[4-[2-(4-tert-butylthiophen-2-yl)ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-decylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 140780313
• Molecular Formula: C51H48F3N7O4RuS3
• Molecular Weight: 1077.25 g/mol
• Exact Mass: 1077.19
• IUPAC Name: [2-[6-[4-[2-(4-tert-butylthiophen-2-yl)ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-decylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• SMILES: CC(C)(C)c1csc(C#Cc2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)c1.CCCCCCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C27H21N3O4S.C23H27F3N3S.CNS.Ru/c1-27(2,3)19-11-22(35-15-19)5-4-18-6-8-28-23(10-18)25-13-21(34-17-32)14-26(30-25)24-12-20(33-16-31)7-9-29-24;1-2-3-4-5-6-7-8-9-10-17-12-14-30-22(17)18-11-13-27-19(15-18)20-16-21(29-28-20)23(24,25)26;2-1-3;/h6-17H,1-3H3;11-16H,2-10H2,1H3;;/q;2*-1;+2
• InChIKey: MDRSIQMEVFNSAO-UHFFFAOYSA-N
• XLogP: 13.22
• TPSA: 153.45 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.25
LogP ≤ 5	13.22
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 [2-[6-[4-[2-(4-tert-butylthiophen-2-yl)ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-decylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The IUPAC name of [2-[6-[4-[2-(4-tert-butylthiophen-2-yl)ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-decylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 140780313) is [2-[6-[4-[2-(4-tert-butylthiophen-2-yl)ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-decylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

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

The canonical SMILES for [2-[6-[4-[2-(4-tert-butylthiophen-2-yl)ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-decylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is CC(C)(C)c1csc(C#Cc2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)c1.CCCCCCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.[N-]=C=S.[Ru+2].

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

The InChIKey is MDRSIQMEVFNSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4S.C23H27F3N3S.CNS.Ru/c1-27(2,3)19-11-22(35-15-19)5-4-18-6-8-28-23(10-18)25-13-21(34-17-32)14-26(30-25)24-12-20(33-16-31)7-9-29-24;1-2-3-4-5-6-7-8-9-10-17-12-14-30-22(17)18-11-13-27-19(15-18)20-16-21(29-28-20)23(24,25)26;2-1-3;/h6-17H,1-3H3;11-16H,2-10H2,1H3;;/q;2*-1;+2.

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

[2-[6-[4-[2-(4-tert-butylthiophen-2-yl)ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-decylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 1077.25 g/mol, XLogP of 13.22, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-[4-[2-(4-tert-butylthiophen-2-yl)ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-decylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140780313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).