4-(3-hexyl-2-benzothiophen-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate

C40H32F3N7O2RuS2 — CID 140648747

About 4-(3-hexyl-2-benzothiophen-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate

4-(3-hexyl-2-benzothiophen-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate (PubChem CID 140648747) has the molecular formula C40H32F3N7O2RuS2 and a molecular weight of 864.94 g/mol. Its IUPAC name is 4-(3-hexyl-2-benzothiophen-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 4-(3-hexyl-2-benzothiophen-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
• PubChem CID: 140648747
• Molecular Formula: C40H32F3N7O2RuS2
• Molecular Weight: 864.94 g/mol
• Exact Mass: 865.11
• IUPAC Name: 4-(3-hexyl-2-benzothiophen-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCc1sc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)c2ccccc12.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C23H21F3N3S.C16H11N3O2.CNS.Ru/c1-2-3-4-5-10-20-16-8-6-7-9-17(16)22(30-20)15-11-12-27-18(13-15)19-14-21(29-28-19)23(24,25)26;20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;2-1-3;/h6-9,11-14H,2-5,10H2,1H3;1-10H,(H,20,21);;/q-1;;-1;+2
• InChIKey: WSMIGWZPEGERTN-UHFFFAOYSA-N
• XLogP: 10.68
• TPSA: 138.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.94
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 4-(3-hexyl-2-benzothiophen-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

The IUPAC name of 4-(3-hexyl-2-benzothiophen-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate (CID 140648747) is 4-(3-hexyl-2-benzothiophen-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate.

What is the SMILES notation for 4-(3-hexyl-2-benzothiophen-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

The canonical SMILES for 4-(3-hexyl-2-benzothiophen-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate is CCCCCCc1sc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)c2ccccc12.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 4-(3-hexyl-2-benzothiophen-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

The InChIKey is WSMIGWZPEGERTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N3S.C16H11N3O2.CNS.Ru/c1-2-3-4-5-10-20-16-8-6-7-9-17(16)22(30-20)15-11-12-27-18(13-15)19-14-21(29-28-19)23(24,25)26;20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;2-1-3;/h6-9,11-14H,2-5,10H2,1H3;1-10H,(H,20,21);;/q-1;;-1;+2.

What are the key properties of 4-(3-hexyl-2-benzothiophen-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

4-(3-hexyl-2-benzothiophen-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate has a molecular weight of 864.94 g/mol, XLogP of 10.68, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-hexyl-2-benzothiophen-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140648747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).