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

C43H33F3N8O4RuS3 — CID 140780436

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

[2-[4-formyloxy-6-[6-[2-(3-hexylthiophen-2-yl)ethynyl]pyrimidin-4-yl]-2-pyridinyl]-4-pyridinyl] formate;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 140780436) has the molecular formula C43H33F3N8O4RuS3 and a molecular weight of 980.05 g/mol. Its IUPAC name is [2-[4-formyloxy-6-[6-[2-(3-hexylthiophen-2-yl)ethynyl]pyrimidin-4-yl]-2-pyridinyl]-4-pyridinyl] formate;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: [2-[4-formyloxy-6-[6-[2-(3-hexylthiophen-2-yl)ethynyl]pyrimidin-4-yl]-2-pyridinyl]-4-pyridinyl] formate;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 140780436
• Molecular Formula: C43H33F3N8O4RuS3
• Molecular Weight: 980.05 g/mol
• Exact Mass: 980.08
• IUPAC Name: [2-[4-formyloxy-6-[6-[2-(3-hexylthiophen-2-yl)ethynyl]pyrimidin-4-yl]-2-pyridinyl]-4-pyridinyl] formate;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCc1ccsc1C#Cc1cc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)ncn1.Cc1ccc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C28H24N4O4S.C14H9F3N3S.CNS.Ru/c1-2-3-4-5-6-20-10-12-37-28(20)8-7-21-13-24(31-17-30-21)26-15-23(36-19-34)16-27(32-26)25-14-22(35-18-33)9-11-29-25;1-8-2-3-12(21-8)9-4-5-18-10(6-9)11-7-13(20-19-11)14(15,16)17;2-1-3;/h9-19H,2-6H2,1H3;2-7H,1H3;;/q;2*-1;+2
• InChIKey: GSRWMJSJCMOXJR-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 166.34 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.05
LogP ≤ 5	10.07
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 [2-[4-formyloxy-6-[6-[2-(3-hexylthiophen-2-yl)ethynyl]pyrimidin-4-yl]-2-pyridinyl]-4-pyridinyl] formate;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The IUPAC name of [2-[4-formyloxy-6-[6-[2-(3-hexylthiophen-2-yl)ethynyl]pyrimidin-4-yl]-2-pyridinyl]-4-pyridinyl] formate;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 140780436) is [2-[4-formyloxy-6-[6-[2-(3-hexylthiophen-2-yl)ethynyl]pyrimidin-4-yl]-2-pyridinyl]-4-pyridinyl] formate;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

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

The canonical SMILES for [2-[4-formyloxy-6-[6-[2-(3-hexylthiophen-2-yl)ethynyl]pyrimidin-4-yl]-2-pyridinyl]-4-pyridinyl] formate;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is CCCCCCc1ccsc1C#Cc1cc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)ncn1.Cc1ccc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.[N-]=C=S.[Ru+2].

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

The InChIKey is GSRWMJSJCMOXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4S.C14H9F3N3S.CNS.Ru/c1-2-3-4-5-6-20-10-12-37-28(20)8-7-21-13-24(31-17-30-21)26-15-23(36-19-34)16-27(32-26)25-14-22(35-18-33)9-11-29-25;1-8-2-3-12(21-8)9-4-5-18-10(6-9)11-7-13(20-19-11)14(15,16)17;2-1-3;/h9-19H,2-6H2,1H3;2-7H,1H3;;/q;2*-1;+2.

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

[2-[4-formyloxy-6-[6-[2-(3-hexylthiophen-2-yl)ethynyl]pyrimidin-4-yl]-2-pyridinyl]-4-pyridinyl] formate;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 980.05 g/mol, XLogP of 10.07, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-formyloxy-6-[6-[2-(3-hexylthiophen-2-yl)ethynyl]pyrimidin-4-yl]-2-pyridinyl]-4-pyridinyl] formate;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140780436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).