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

C41H33F3N8O2RuS2 — CID 140687601

About (E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-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;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 140687601) has the molecular formula C41H33F3N8O2RuS2 and a molecular weight of 891.97 g/mol. Its IUPAC name is (E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-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;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 140687601
• Molecular Formula: C41H33F3N8O2RuS2
• Molecular Weight: 891.97 g/mol
• Exact Mass: 892.12
• IUPAC Name: (E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.[C-]#[N+]/C(=C/c1cc(-c2ccccn2)nc(-c2ccccn2)c1)C(=O)O.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C21H21F3N3S.C19H12N4O2.CNS.Ru/c1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24;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;/h7-14H,2-6H2,1H3;2-12H,(H,24,25);;/q-1;;-1;+2/b8-7+;18-12+
• InChIKey: HEOGUNJCXUWQFE-TZYBXVMYSA-N
• XLogP: 10.68
• TPSA: 142.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.97
LogP ≤ 5	10.68
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;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-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;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 140687601) is (E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-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;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-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;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.[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;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The InChIKey is HEOGUNJCXUWQFE-TZYBXVMYSA-N. The full InChI is InChI=1S/C21H21F3N3S.C19H12N4O2.CNS.Ru/c1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24;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;/h7-14H,2-6H2,1H3;2-12H,(H,24,25);;/q-1;;-1;+2/b8-7+;18-12+;;.

What are the key properties of (E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-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;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 891.97 g/mol, XLogP of 10.68, 12 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;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140687601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).