2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

C45H44F3N7RuS3 — CID 140655771

About 2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 140655771) has the molecular formula C45H44F3N7RuS3 and a molecular weight of 937.16 g/mol. Its IUPAC name is 2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 140655771
• Molecular Formula: C45H44F3N7RuS3
• Molecular Weight: 937.16 g/mol
• Exact Mass: 937.18
• IUPAC Name: 2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCc1ccc(-c2ccc(-c3cccc(-c4ccccn4)n3)nc2)s1.CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C25H25N3S.C19H19F3N3S.CNS.Ru/c1-2-3-4-5-9-20-14-16-25(29-20)19-13-15-22(27-18-19)24-12-8-11-23(28-24)21-10-6-7-17-26-21;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;2-1-3;/h6-8,10-18H,2-5,9H2,1H3;7-12H,2-6H2,1H3;;/q;2*-1;+2
• InChIKey: HNUKGDWCGNPMES-UHFFFAOYSA-N
• XLogP: 13.68
• TPSA: 100.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.16
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	0
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 2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The IUPAC name of 2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 140655771) is 2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

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

The canonical SMILES for 2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is CCCCCCc1ccc(-c2ccc(-c3cccc(-c4ccccn4)n3)nc2)s1.CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.[N-]=C=S.[Ru+2].

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

The InChIKey is HNUKGDWCGNPMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3S.C19H19F3N3S.CNS.Ru/c1-2-3-4-5-9-20-14-16-25(29-20)19-13-15-22(27-18-19)24-12-8-11-23(28-24)21-10-6-7-17-26-21;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;2-1-3;/h6-8,10-18H,2-5,9H2,1H3;7-12H,2-6H2,1H3;;/q;2*-1;+2.

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

2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 937.16 g/mol, XLogP of 13.68, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140655771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).