4-(7-butyl-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

C44H40F3N7O2RuS2 — CID 140655800

About 4-(7-butyl-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-(7-butyl-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 140655800) has the molecular formula C44H40F3N7O2RuS2 and a molecular weight of 921.05 g/mol. Its IUPAC name is 4-(7-butyl-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-(7-butyl-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: 140655800
• Molecular Formula: C44H40F3N7O2RuS2
• Molecular Weight: 921.05 g/mol
• Exact Mass: 921.17
• IUPAC Name: 4-(7-butyl-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)c2c(CCCC)cccc12.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C27H29F3N3S.C16H11N3O2.CNS.Ru/c1-3-5-7-8-13-23-20-12-9-11-18(10-6-4-2)25(20)26(34-23)19-14-15-31-21(16-19)22-17-24(33-32-22)27(28,29)30;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;/h9,11-12,14-17H,3-8,10,13H2,1-2H3;1-10H,(H,20,21);;/q-1;;-1;+2
• InChIKey: ZZAJQJBRBHZXJU-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 138.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.05
LogP ≤ 5	12.03
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-(7-butyl-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-(7-butyl-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 140655800) is 4-(7-butyl-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-(7-butyl-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-(7-butyl-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)c2c(CCCC)cccc12.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 4-(7-butyl-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 ZZAJQJBRBHZXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N3S.C16H11N3O2.CNS.Ru/c1-3-5-7-8-13-23-20-12-9-11-18(10-6-4-2)25(20)26(34-23)19-14-15-31-21(16-19)22-17-24(33-32-22)27(28,29)30;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;/h9,11-12,14-17H,3-8,10,13H2,1-2H3;1-10H,(H,20,21);;/q-1;;-1;+2.

What are the key properties of 4-(7-butyl-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-(7-butyl-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 921.05 g/mol, XLogP of 12.03, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-butyl-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 140655800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).