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

C42H32F3N7O2RuS3 — CID 140648741

About 4-(6-hexylthieno[2,3-f][1]benzothiol-2-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-(6-hexylthieno[2,3-f][1]benzothiol-2-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 140648741) has the molecular formula C42H32F3N7O2RuS3 and a molecular weight of 921.03 g/mol. Its IUPAC name is 4-(6-hexylthieno[2,3-f][1]benzothiol-2-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-(6-hexylthieno[2,3-f][1]benzothiol-2-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: 140648741
• Molecular Formula: C42H32F3N7O2RuS3
• Molecular Weight: 921.03 g/mol
• Exact Mass: 921.08
• IUPAC Name: 4-(6-hexylthieno[2,3-f][1]benzothiol-2-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: CCCCCCc1cc2cc3sc(-c4ccnc(-c5cc(C(F)(F)F)n[n-]5)c4)cc3cc2s1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C25H21F3N3S2.C16H11N3O2.CNS.Ru/c1-2-3-4-5-6-18-9-16-11-23-17(13-22(16)32-18)12-21(33-23)15-7-8-29-19(10-15)20-14-24(31-30-20)25(26,27)28;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;/h7-14H,2-6H2,1H3;1-10H,(H,20,21);;/q-1;;-1;+2
• InChIKey: NTAULVDMCYIATN-UHFFFAOYSA-N
• XLogP: 11.90
• TPSA: 138.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.03
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(6-hexylthieno[2,3-f][1]benzothiol-2-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-(6-hexylthieno[2,3-f][1]benzothiol-2-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 140648741) is 4-(6-hexylthieno[2,3-f][1]benzothiol-2-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-(6-hexylthieno[2,3-f][1]benzothiol-2-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-(6-hexylthieno[2,3-f][1]benzothiol-2-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 CCCCCCc1cc2cc3sc(-c4ccnc(-c5cc(C(F)(F)F)n[n-]5)c4)cc3cc2s1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 4-(6-hexylthieno[2,3-f][1]benzothiol-2-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 NTAULVDMCYIATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N3S2.C16H11N3O2.CNS.Ru/c1-2-3-4-5-6-18-9-16-11-23-17(13-22(16)32-18)12-21(33-23)15-7-8-29-19(10-15)20-14-24(31-30-20)25(26,27)28;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;/h7-14H,2-6H2,1H3;1-10H,(H,20,21);;/q-1;;-1;+2.

What are the key properties of 4-(6-hexylthieno[2,3-f][1]benzothiol-2-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-(6-hexylthieno[2,3-f][1]benzothiol-2-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 921.03 g/mol, XLogP of 11.90, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-hexylthieno[2,3-f][1]benzothiol-2-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 140648741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).