[2,6-bis(2-formyloxyfuro[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

C44H32F3N7O8RuS2 — CID 153445739

About [2,6-bis(2-formyloxyfuro[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

[2,6-bis(2-formyloxyfuro[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 153445739) has the molecular formula C44H32F3N7O8RuS2 and a molecular weight of 1008.98 g/mol. Its IUPAC name is [2,6-bis(2-formyloxyfuro[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: [2,6-bis(2-formyloxyfuro[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 153445739
• Molecular Formula: C44H32F3N7O8RuS2
• Molecular Weight: 1008.98 g/mol
• Exact Mass: 1009.07
• IUPAC Name: [2,6-bis(2-formyloxyfuro[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.O=COc1cc(-c2nccc3cc(OC=O)oc23)nc(-c2nccc3cc(OC=O)oc23)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C22H11N3O8.C21H21F3N3S.CNS.Ru/c26-9-29-14-7-15(19-21-12(1-3-23-19)5-17(32-21)30-10-27)25-16(8-14)20-22-13(2-4-24-20)6-18(33-22)31-11-28;1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24;2-1-3;/h1-11H;7-14H,2-6H2,1H3;;/q;2*-1;+2/b;8-7+
• InChIKey: PWHHFLGMLIIDJH-ZZVNVUPSSA-N
• XLogP: 10.43
• TPSA: 206.03 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.98
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of [2,6-bis(2-formyloxyfuro[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The IUPAC name of [2,6-bis(2-formyloxyfuro[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 153445739) is [2,6-bis(2-formyloxyfuro[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

What is the SMILES notation for [2,6-bis(2-formyloxyfuro[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The canonical SMILES for [2,6-bis(2-formyloxyfuro[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.O=COc1cc(-c2nccc3cc(OC=O)oc23)nc(-c2nccc3cc(OC=O)oc23)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of [2,6-bis(2-formyloxyfuro[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The InChIKey is PWHHFLGMLIIDJH-ZZVNVUPSSA-N. The full InChI is InChI=1S/C22H11N3O8.C21H21F3N3S.CNS.Ru/c26-9-29-14-7-15(19-21-12(1-3-23-19)5-17(32-21)30-10-27)25-16(8-14)20-22-13(2-4-24-20)6-18(33-22)31-11-28;1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24;2-1-3;/h1-11H;7-14H,2-6H2,1H3;;/q;2*-1;+2/b;8-7+;;.

What are the key properties of [2,6-bis(2-formyloxyfuro[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

[2,6-bis(2-formyloxyfuro[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 1008.98 g/mol, XLogP of 10.43, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-bis(2-formyloxyfuro[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153445739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).