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

C51H56F3N7RuS3 — CID 140655798

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

4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;ruthenium(2+);isothiocyanate (PubChem CID 140655798) has the molecular formula C51H56F3N7RuS3 and a molecular weight of 1021.32 g/mol. Its IUPAC name is 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 140655798
• Molecular Formula: C51H56F3N7RuS3
• Molecular Weight: 1021.32 g/mol
• Exact Mass: 1021.28
• IUPAC Name: 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCc1cc(CCCCCC)c(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.CCCCCCc1ccc(-c2ccc(-c3cccc(-c4ccccn4)n3)nc2)s1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C25H31F3N3S.C25H25N3S.CNS.Ru/c1-3-5-7-9-11-18-15-20(12-10-8-6-4-2)32-24(18)19-13-14-29-21(16-19)22-17-23(31-30-22)25(26,27)28;1-2-3-4-5-9-20-14-16-25(29-20)19-13-15-22(27-18-19)24-12-8-11-23(28-24)21-10-6-7-17-26-21;2-1-3;/h13-17H,3-12H2,1-2H3;6-8,10-18H,2-5,9H2,1H3;;/q-1;;-1;+2
• InChIKey: VTRSWUCECXSUBM-UHFFFAOYSA-N
• XLogP: 15.81
• TPSA: 100.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.32
LogP ≤ 5	15.81
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 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;ruthenium(2+);isothiocyanate?

The IUPAC name of 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;ruthenium(2+);isothiocyanate (CID 140655798) is 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;ruthenium(2+);isothiocyanate.

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

The canonical SMILES for 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;ruthenium(2+);isothiocyanate is CCCCCCc1cc(CCCCCC)c(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.CCCCCCc1ccc(-c2ccc(-c3cccc(-c4ccccn4)n3)nc2)s1.[N-]=C=S.[Ru+2].

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

The InChIKey is VTRSWUCECXSUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N3S.C25H25N3S.CNS.Ru/c1-3-5-7-9-11-18-15-20(12-10-8-6-4-2)32-24(18)19-13-14-29-21(16-19)22-17-23(31-30-22)25(26,27)28;1-2-3-4-5-9-20-14-16-25(29-20)19-13-15-22(27-18-19)24-12-8-11-23(28-24)21-10-6-7-17-26-21;2-1-3;/h13-17H,3-12H2,1-2H3;6-8,10-18H,2-5,9H2,1H3;;/q-1;;-1;+2.

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

4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;ruthenium(2+);isothiocyanate has a molecular weight of 1021.32 g/mol, XLogP of 15.81, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140655798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).