hexakis(carbon dioxide);2-(5-hexyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;N-hexyl-N-pentyl-5-[(E)-2-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]ethenyl]thiophen-2-amine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyrrol-1-id-2-ylpyridine;tris(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tris(ruthenium(2+));triisothiocyanate

C129H121F3N22O18Ru3S6 — CID 159253601

About hexakis(carbon dioxide);2-(5-hexyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;N-hexyl-N-pentyl-5-[(E)-2-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]ethenyl]thiophen-2-amine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyrrol-1-id-2-ylpyridine;tris(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tris(ruthenium(2+));triisothiocyanate

hexakis(carbon dioxide);2-(5-hexyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;N-hexyl-N-pentyl-5-[(E)-2-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]ethenyl]thiophen-2-amine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyrrol-1-id-2-ylpyridine;tris(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tris(ruthenium(2+));triisothiocyanate (PubChem CID 159253601) has the molecular formula C129H121F3N22O18Ru3S6 and a molecular weight of 2820.13 g/mol. Its IUPAC name is hexakis(carbon dioxide);2-(5-hexyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;N-hexyl-N-pentyl-5-[(E)-2-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]ethenyl]thiophen-2-amine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyrrol-1-id-2-ylpyridine;tris(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tris(ruthenium(2+));triisothiocyanate.

Molecular Properties

• Compound Name: hexakis(carbon dioxide);2-(5-hexyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;N-hexyl-N-pentyl-5-[(E)-2-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]ethenyl]thiophen-2-amine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyrrol-1-id-2-ylpyridine;tris(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tris(ruthenium(2+));triisothiocyanate
• PubChem CID: 159253601
• Molecular Formula: C129H121F3N22O18Ru3S6
• Molecular Weight: 2820.13 g/mol
• Exact Mass: 2820.46
• IUPAC Name: hexakis(carbon dioxide);2-(5-hexyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;N-hexyl-N-pentyl-5-[(E)-2-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]ethenyl]thiophen-2-amine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyrrol-1-id-2-ylpyridine;tris(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tris(ruthenium(2+));triisothiocyanate
• SMILES: CCCCCCN(CCCCC)c1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.CCCCCCc1ccc(/C=C/c2ccnc(-c3ccc[n-]3)c2)s1.CCCCCCc1n[n-]c(-c2cc(/C=C/c3ccc(CCCCCC)s3)ccn2)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.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/C26H32F3N4S.C25H33N4S.C21H23N2S.3C16H11N3O2.3CNS.6CO2.3Ru/c1-3-5-7-9-17-33(16-8-6-4-2)25-13-12-21(34-25)11-10-20-14-15-30-22(18-20)23-19-24(32-31-23)26(27,28)29;1-3-5-7-9-11-21-15-16-22(30-21)14-13-20-17-18-26-23(19-20)25-27-24(28-29-25)12-10-8-6-4-2;1-2-3-4-5-7-18-11-12-19(24-18)10-9-17-13-15-23-21(16-17)20-8-6-14-22-20;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;;;/h10-15,18-19H,3-9,16-17H2,1-2H3;13-19H,3-12H2,1-2H3;6,8-16H,2-5,7H2,1H3;3*1-10H,(H,20,21);;;;;;;;;;;;/q3*-1;;;;3*-1;;;;;;;3*+2/b11-10+;14-13+;10-9+
• InChIKey: KVPLYSOCUHKNNR-DFBONTRLSA-N
• XLogP: 28.14
• TPSA: 622.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 37
• Rotatable Bonds: 43
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2820.13
LogP ≤ 5	28.14
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-(5-hexyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;N-hexyl-N-pentyl-5-[(E)-2-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]ethenyl]thiophen-2-amine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyrrol-1-id-2-ylpyridine;tris(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tris(ruthenium(2+));triisothiocyanate?

The IUPAC name of hexakis(carbon dioxide);2-(5-hexyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;N-hexyl-N-pentyl-5-[(E)-2-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]ethenyl]thiophen-2-amine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyrrol-1-id-2-ylpyridine;tris(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tris(ruthenium(2+));triisothiocyanate (CID 159253601) is hexakis(carbon dioxide);2-(5-hexyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;N-hexyl-N-pentyl-5-[(E)-2-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]ethenyl]thiophen-2-amine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyrrol-1-id-2-ylpyridine;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-(5-hexyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;N-hexyl-N-pentyl-5-[(E)-2-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]ethenyl]thiophen-2-amine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyrrol-1-id-2-ylpyridine;tris(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tris(ruthenium(2+));triisothiocyanate?

The canonical SMILES for hexakis(carbon dioxide);2-(5-hexyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;N-hexyl-N-pentyl-5-[(E)-2-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]ethenyl]thiophen-2-amine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyrrol-1-id-2-ylpyridine;tris(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tris(ruthenium(2+));triisothiocyanate is CCCCCCN(CCCCC)c1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.CCCCCCc1ccc(/C=C/c2ccnc(-c3ccc[n-]3)c2)s1.CCCCCCc1n[n-]c(-c2cc(/C=C/c3ccc(CCCCCC)s3)ccn2)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.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-(5-hexyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;N-hexyl-N-pentyl-5-[(E)-2-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]ethenyl]thiophen-2-amine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyrrol-1-id-2-ylpyridine;tris(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tris(ruthenium(2+));triisothiocyanate?

The InChIKey is KVPLYSOCUHKNNR-DFBONTRLSA-N. The full InChI is InChI=1S/C26H32F3N4S.C25H33N4S.C21H23N2S.3C16H11N3O2.3CNS.6CO2.3Ru/c1-3-5-7-9-17-33(16-8-6-4-2)25-13-12-21(34-25)11-10-20-14-15-30-22(18-20)23-19-24(32-31-23)26(27,28)29;1-3-5-7-9-11-21-15-16-22(30-21)14-13-20-17-18-26-23(19-20)25-27-24(28-29-25)12-10-8-6-4-2;1-2-3-4-5-7-18-11-12-19(24-18)10-9-17-13-15-23-21(16-17)20-8-6-14-22-20;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;;;/h10-15,18-19H,3-9,16-17H2,1-2H3;13-19H,3-12H2,1-2H3;6,8-16H,2-5,7H2,1H3;3*1-10H,(H,20,21);;;;;;;;;;;;/q3*-1;;;;3*-1;;;;;;;3*+2/b11-10+;14-13+;10-9+;;;;;;;;;;;;;;;.

What are the key properties of hexakis(carbon dioxide);2-(5-hexyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;N-hexyl-N-pentyl-5-[(E)-2-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]ethenyl]thiophen-2-amine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyrrol-1-id-2-ylpyridine;tris(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tris(ruthenium(2+));triisothiocyanate?

hexakis(carbon dioxide);2-(5-hexyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;N-hexyl-N-pentyl-5-[(E)-2-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]ethenyl]thiophen-2-amine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyrrol-1-id-2-ylpyridine;tris(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tris(ruthenium(2+));triisothiocyanate has a molecular weight of 2820.13 g/mol, XLogP of 28.14, 43 rotatable bonds, 3 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for hexakis(carbon dioxide);2-(5-hexyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]pyridine;N-hexyl-N-pentyl-5-[(E)-2-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]ethenyl]thiophen-2-amine;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyrrol-1-id-2-ylpyridine;tris(2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid);tris(ruthenium(2+));triisothiocyanate is sourced from PubChem (CID 159253601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).