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

C42H32F3N9O4RuS3 — CID 140780515

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

[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-1,3,5-triazin-2-yl]-4-pyridinyl] formate;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 140780515) has the molecular formula C42H32F3N9O4RuS3 and a molecular weight of 981.04 g/mol. Its IUPAC name is [2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-1,3,5-triazin-2-yl]-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-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-1,3,5-triazin-2-yl]-4-pyridinyl] formate;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 140780515
• Molecular Formula: C42H32F3N9O4RuS3
• Molecular Weight: 981.04 g/mol
• Exact Mass: 981.07
• IUPAC Name: [2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-1,3,5-triazin-2-yl]-4-pyridinyl] formate;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCc1ccsc1C#Cc1ccnc(-c2nc(OC=O)nc(-c3cc(OC=O)ccn3)n2)c1.Cc1ccc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C27H23N5O4S.C14H9F3N3S.CNS.Ru/c1-2-3-4-5-6-20-11-14-37-24(20)8-7-19-9-12-28-22(15-19)25-30-26(32-27(31-25)36-18-34)23-16-21(35-17-33)10-13-29-23;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;/h9-18H,2-6H2,1H3;2-7H,1H3;;/q;2*-1;+2
• InChIKey: ILMZUUAVTQKQRV-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 179.23 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.04
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-1,3,5-triazin-2-yl]-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-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-1,3,5-triazin-2-yl]-4-pyridinyl] formate;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 140780515) is [2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-1,3,5-triazin-2-yl]-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-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-1,3,5-triazin-2-yl]-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-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-1,3,5-triazin-2-yl]-4-pyridinyl] formate;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is CCCCCCc1ccsc1C#Cc1ccnc(-c2nc(OC=O)nc(-c3cc(OC=O)ccn3)n2)c1.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-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-1,3,5-triazin-2-yl]-4-pyridinyl] formate;4-(5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The InChIKey is ILMZUUAVTQKQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4S.C14H9F3N3S.CNS.Ru/c1-2-3-4-5-6-20-11-14-37-24(20)8-7-19-9-12-28-22(15-19)25-30-26(32-27(31-25)36-18-34)23-16-21(35-17-33)10-13-29-23;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;/h9-18H,2-6H2,1H3;2-7H,1H3;;/q;2*-1;+2.

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

[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-1,3,5-triazin-2-yl]-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 981.04 g/mol, XLogP of 9.46, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-1,3,5-triazin-2-yl]-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 140780515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).