octakis(carbon dioxide);4-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(5-ethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetraisothiocyanate

C141H96F12N28O28Ru4S6 — CID 158195245

About octakis(carbon dioxide);4-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(5-ethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetraisothiocyanate

octakis(carbon dioxide);4-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(5-ethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetraisothiocyanate (PubChem CID 158195245) has the molecular formula C141H96F12N28O28Ru4S6 and a molecular weight of 3455.14 g/mol. Its IUPAC name is octakis(carbon dioxide);4-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(5-ethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetraisothiocyanate.

Molecular Properties

• Compound Name: octakis(carbon dioxide);4-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(5-ethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetraisothiocyanate
• PubChem CID: 158195245
• Molecular Formula: C141H96F12N28O28Ru4S6
• Molecular Weight: 3455.14 g/mol
• Exact Mass: 3456.13
• IUPAC Name: octakis(carbon dioxide);4-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(5-ethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetraisothiocyanate
• SMILES: CCCCC/C=C/c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCc1ccc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.COc1ccc(-c2sc(/C=C/c3ccnc(-c4cc(C(F)(F)F)n[n-]4)c3)c3c2OCCO3)c(OC)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2].[Ru+2]
• InChI: InChI=1S/C25H19F3N3O4S.C16H17F3N3.4C16H11N3O2.C15H11F3N3S.C9H5F3N3.4CNS.8CO2.4Ru/c1-32-15-4-5-16(19(12-15)33-2)24-23-22(34-9-10-35-23)20(36-24)6-3-14-7-8-29-17(11-14)18-13-21(31-30-18)25(26,27)28;1-2-3-4-5-6-7-12-8-9-20-13(10-12)14-11-15(22-21-14)16(17,18)19;4*20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;1-2-10-3-4-13(22-10)9-5-6-19-11(7-9)12-8-14(21-20-12)15(16,17)18;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;12*2-1-3;;;;/h3-8,11-13H,9-10H2,1-2H3;6-11H,2-5H2,1H3;4*1-10H,(H,20,21);3-8H,2H2,1H3;1-5H;;;;;;;;;;;;;;;;/q2*-1;;;;;6*-1;;;;;;;;;4*+2/b6-3+;7-6+
• InChIKey: GAGLQVYQTJSHQC-ICTIJJMISA-N
• XLogP: 26.62
• TPSA: 862.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 50
• Rotatable Bonds: 28
• Heavy Atoms: 219
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3455.14
LogP ≤ 5	26.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	50

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 octakis(carbon dioxide);4-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(5-ethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetraisothiocyanate?

The IUPAC name of octakis(carbon dioxide);4-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(5-ethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetraisothiocyanate (CID 158195245) is octakis(carbon dioxide);4-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(5-ethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetraisothiocyanate.

What is the SMILES notation for octakis(carbon dioxide);4-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(5-ethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetraisothiocyanate?

The canonical SMILES for octakis(carbon dioxide);4-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(5-ethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetraisothiocyanate is CCCCC/C=C/c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCc1ccc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.COc1ccc(-c2sc(/C=C/c3ccnc(-c4cc(C(F)(F)F)n[n-]4)c3)c3c2OCCO3)c(OC)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2].[Ru+2].

What is the InChIKey of octakis(carbon dioxide);4-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(5-ethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetraisothiocyanate?

The InChIKey is GAGLQVYQTJSHQC-ICTIJJMISA-N. The full InChI is InChI=1S/C25H19F3N3O4S.C16H17F3N3.4C16H11N3O2.C15H11F3N3S.C9H5F3N3.4CNS.8CO2.4Ru/c1-32-15-4-5-16(19(12-15)33-2)24-23-22(34-9-10-35-23)20(36-24)6-3-14-7-8-29-17(11-14)18-13-21(31-30-18)25(26,27)28;1-2-3-4-5-6-7-12-8-9-20-13(10-12)14-11-15(22-21-14)16(17,18)19;4*20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;1-2-10-3-4-13(22-10)9-5-6-19-11(7-9)12-8-14(21-20-12)15(16,17)18;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;12*2-1-3;;;;/h3-8,11-13H,9-10H2,1-2H3;6-11H,2-5H2,1H3;4*1-10H,(H,20,21);3-8H,2H2,1H3;1-5H;;;;;;;;;;;;;;;;/q2*-1;;;;;6*-1;;;;;;;;;4*+2/b6-3+;7-6+;;;;;;;;;;;;;;;;;;;;;;.

What are the key properties of octakis(carbon dioxide);4-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(5-ethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetraisothiocyanate?

octakis(carbon dioxide);4-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(5-ethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetraisothiocyanate has a molecular weight of 3455.14 g/mol, XLogP of 26.62, 28 rotatable bonds, 4 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for octakis(carbon dioxide);4-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-(5-ethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-hept-1-enyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetrakis(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tetrakis(ruthenium(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;tetraisothiocyanate is sourced from PubChem (CID 158195245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).