hexakis(carbon dioxide);2-[3-(4-fluorophenyl)pyrazol-1-id-5-yl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;4-[(E)-2-(5-hexylfuran-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(5-hexylthiophen-2-yl)pyrazol-1-id-5-yl]pyridine;tris(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tris(ruthenium(2+));triisothiocyanate

C134H115F4N21O19Ru3S6 — CID 160897091

About hexakis(carbon dioxide);2-[3-(4-fluorophenyl)pyrazol-1-id-5-yl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;4-[(E)-2-(5-hexylfuran-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(5-hexylthiophen-2-yl)pyrazol-1-id-5-yl]pyridine;tris(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tris(ruthenium(2+));triisothiocyanate

hexakis(carbon dioxide);2-[3-(4-fluorophenyl)pyrazol-1-id-5-yl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;4-[(E)-2-(5-hexylfuran-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(5-hexylthiophen-2-yl)pyrazol-1-id-5-yl]pyridine;tris(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tris(ruthenium(2+));triisothiocyanate (PubChem CID 160897091) has the molecular formula C134H115F4N21O19Ru3S6 and a molecular weight of 2895.13 g/mol. Its IUPAC name is hexakis(carbon dioxide);2-[3-(4-fluorophenyl)pyrazol-1-id-5-yl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;4-[(E)-2-(5-hexylfuran-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(5-hexylthiophen-2-yl)pyrazol-1-id-5-yl]pyridine;tris(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tris(ruthenium(2+));triisothiocyanate.

Molecular Properties

• Compound Name: hexakis(carbon dioxide);2-[3-(4-fluorophenyl)pyrazol-1-id-5-yl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;4-[(E)-2-(5-hexylfuran-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(5-hexylthiophen-2-yl)pyrazol-1-id-5-yl]pyridine;tris(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tris(ruthenium(2+));triisothiocyanate
• PubChem CID: 160897091
• Molecular Formula: C134H115F4N21O19Ru3S6
• Molecular Weight: 2895.13 g/mol
• Exact Mass: 2895.41
• IUPAC Name: hexakis(carbon dioxide);2-[3-(4-fluorophenyl)pyrazol-1-id-5-yl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;4-[(E)-2-(5-hexylfuran-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(5-hexylthiophen-2-yl)pyrazol-1-id-5-yl]pyridine;tris(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tris(ruthenium(2+));triisothiocyanate
• SMILES: CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(-c4ccc(CCCCCC)s4)n[n-]3)c2)s1.CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(-c4ccc(F)cc4)n[n-]3)c2)s1.CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)o1.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.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2]
• InChI: InChI=1S/C30H36N3S2.C26H25FN3S.C21H21F3N3O.3C16H11N3O2.3CNS.6CO2.3Ru/c1-3-5-7-9-11-24-15-16-26(34-24)14-13-23-19-20-31-27(21-23)28-22-29(33-32-28)30-18-17-25(35-30)12-10-8-6-4-2;1-2-3-4-5-6-22-13-14-23(31-22)12-7-19-15-16-28-25(17-19)26-18-24(29-30-26)20-8-10-21(27)11-9-20;1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24;3*20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;9*2-1-3;;;/h13-22H,3-12H2,1-2H3;7-18H,2-6H2,1H3;7-14H,2-6H2,1H3;3*1-10H,(H,20,21);;;;;;;;;;;;/q3*-1;;;;3*-1;;;;;;;3*+2/b14-13+;12-7+;8-7+
• InChIKey: SPADTLHMJYPAAQ-SNOHPBRBSA-N
• XLogP: 29.75
• TPSA: 632.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 37
• Rotatable Bonds: 40
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2895.13
LogP ≤ 5	29.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	37

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 hexakis(carbon dioxide);2-[3-(4-fluorophenyl)pyrazol-1-id-5-yl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;4-[(E)-2-(5-hexylfuran-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(5-hexylthiophen-2-yl)pyrazol-1-id-5-yl]pyridine;tris(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tris(ruthenium(2+));triisothiocyanate?

The IUPAC name of hexakis(carbon dioxide);2-[3-(4-fluorophenyl)pyrazol-1-id-5-yl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;4-[(E)-2-(5-hexylfuran-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(5-hexylthiophen-2-yl)pyrazol-1-id-5-yl]pyridine;tris(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tris(ruthenium(2+));triisothiocyanate (CID 160897091) is hexakis(carbon dioxide);2-[3-(4-fluorophenyl)pyrazol-1-id-5-yl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;4-[(E)-2-(5-hexylfuran-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(5-hexylthiophen-2-yl)pyrazol-1-id-5-yl]pyridine;tris(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tris(ruthenium(2+));triisothiocyanate.

What is the SMILES notation for hexakis(carbon dioxide);2-[3-(4-fluorophenyl)pyrazol-1-id-5-yl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;4-[(E)-2-(5-hexylfuran-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(5-hexylthiophen-2-yl)pyrazol-1-id-5-yl]pyridine;tris(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tris(ruthenium(2+));triisothiocyanate?

The canonical SMILES for hexakis(carbon dioxide);2-[3-(4-fluorophenyl)pyrazol-1-id-5-yl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;4-[(E)-2-(5-hexylfuran-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(5-hexylthiophen-2-yl)pyrazol-1-id-5-yl]pyridine;tris(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tris(ruthenium(2+));triisothiocyanate is CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(-c4ccc(CCCCCC)s4)n[n-]3)c2)s1.CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(-c4ccc(F)cc4)n[n-]3)c2)s1.CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)o1.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.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2].

What is the InChIKey of hexakis(carbon dioxide);2-[3-(4-fluorophenyl)pyrazol-1-id-5-yl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;4-[(E)-2-(5-hexylfuran-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(5-hexylthiophen-2-yl)pyrazol-1-id-5-yl]pyridine;tris(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tris(ruthenium(2+));triisothiocyanate?

The InChIKey is SPADTLHMJYPAAQ-SNOHPBRBSA-N. The full InChI is InChI=1S/C30H36N3S2.C26H25FN3S.C21H21F3N3O.3C16H11N3O2.3CNS.6CO2.3Ru/c1-3-5-7-9-11-24-15-16-26(34-24)14-13-23-19-20-31-27(21-23)28-22-29(33-32-28)30-18-17-25(35-30)12-10-8-6-4-2;1-2-3-4-5-6-22-13-14-23(31-22)12-7-19-15-16-28-25(17-19)26-18-24(29-30-26)20-8-10-21(27)11-9-20;1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24;3*20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;9*2-1-3;;;/h13-22H,3-12H2,1-2H3;7-18H,2-6H2,1H3;7-14H,2-6H2,1H3;3*1-10H,(H,20,21);;;;;;;;;;;;/q3*-1;;;;3*-1;;;;;;;3*+2/b14-13+;12-7+;8-7+;;;;;;;;;;;;;;;.

What are the key properties of hexakis(carbon dioxide);2-[3-(4-fluorophenyl)pyrazol-1-id-5-yl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;4-[(E)-2-(5-hexylfuran-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(5-hexylthiophen-2-yl)pyrazol-1-id-5-yl]pyridine;tris(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tris(ruthenium(2+));triisothiocyanate?

hexakis(carbon dioxide);2-[3-(4-fluorophenyl)pyrazol-1-id-5-yl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;4-[(E)-2-(5-hexylfuran-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(5-hexylthiophen-2-yl)pyrazol-1-id-5-yl]pyridine;tris(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tris(ruthenium(2+));triisothiocyanate has a molecular weight of 2895.13 g/mol, XLogP of 29.75, 40 rotatable bonds, 3 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for hexakis(carbon dioxide);2-[3-(4-fluorophenyl)pyrazol-1-id-5-yl]-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;4-[(E)-2-(5-hexylfuran-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(5-hexylthiophen-2-yl)pyrazol-1-id-5-yl]pyridine;tris(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tris(ruthenium(2+));triisothiocyanate is sourced from PubChem (CID 160897091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).