(E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;5-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

C39H31F3N8O2RuS2 — CID 140687447

About (E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;5-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

(E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;5-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 140687447) has the molecular formula C39H31F3N8O2RuS2 and a molecular weight of 865.93 g/mol. Its IUPAC name is (E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;5-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: (E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;5-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 140687447
• Molecular Formula: C39H31F3N8O2RuS2
• Molecular Weight: 865.93 g/mol
• Exact Mass: 866.10
• IUPAC Name: (E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;5-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCc1ccsc1-c1ccc(-c2cc(C(F)(F)F)n[n-]2)nc1.[C-]#[N+]/C(=C/c1cc(-c2ccccn2)nc(-c2ccccn2)c1)C(=O)O.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C19H19F3N3S.C19H12N4O2.CNS.Ru/c1-2-3-4-5-6-13-9-10-26-18(13)14-7-8-15(23-12-14)16-11-17(25-24-16)19(20,21)22;1-20-18(19(24)25)12-13-10-16(14-6-2-4-8-21-14)23-17(11-13)15-7-3-5-9-22-15;2-1-3;/h7-12H,2-6H2,1H3;2-12H,(H,24,25);;/q-1;;-1;+2/b;18-12+
• InChIKey: PDKSLPWIRDHIRX-NWZSRDPCSA-N
• XLogP: 10.18
• TPSA: 142.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.93
LogP ≤ 5	10.18
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;5-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The IUPAC name of (E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;5-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 140687447) is (E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;5-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

What is the SMILES notation for (E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;5-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The canonical SMILES for (E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;5-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is CCCCCCc1ccsc1-c1ccc(-c2cc(C(F)(F)F)n[n-]2)nc1.[C-]#[N+]/C(=C/c1cc(-c2ccccn2)nc(-c2ccccn2)c1)C(=O)O.[N-]=C=S.[Ru+2].

What is the InChIKey of (E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;5-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The InChIKey is PDKSLPWIRDHIRX-NWZSRDPCSA-N. The full InChI is InChI=1S/C19H19F3N3S.C19H12N4O2.CNS.Ru/c1-2-3-4-5-6-13-9-10-26-18(13)14-7-8-15(23-12-14)16-11-17(25-24-16)19(20,21)22;1-20-18(19(24)25)12-13-10-16(14-6-2-4-8-21-14)23-17(11-13)15-7-3-5-9-22-15;2-1-3;/h7-12H,2-6H2,1H3;2-12H,(H,24,25);;/q-1;;-1;+2/b;18-12+;;.

What are the key properties of (E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;5-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

(E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;5-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 865.93 g/mol, XLogP of 10.18, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;5-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140687447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).