pentakis(carbon dioxide);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;bis(4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;osmium;2-[6-(2H-pyridin-1-id-6-yl)-2-pyridinyl]pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;bis(ruthenium(2+));triisothiocyanate

C118H100F6N21O16OsRu2S6-3 — CID 158178737

IUPACpentakis(carbon dioxide);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;bis(4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;osmium;2-[6-(2H-pyridin-1-id-6-yl)-2-pyridinyl]pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;bis(ruthenium(2+));triisothiocyanate
SMILESC=C(/C=C\N=C\c1cccc(-c2ccccn2)n1)C(=O)O.CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.CCCCCCc1ccc(/C=C/c2ccnc(-c3ncc[n-]3)c2)s1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.O=C(O)c1ccnc(-c2cccc(C3=CC=CC[N-]3)n2)c1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Os].[Ru+2].[Ru+2]
InChIInChI=1S/2C21H21F3N3S.C20H22N3S.C16H12N3O2.C16H11N3O2.C16H13N3O2.3CNS.5CO2.Os.2Ru/c2*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;1-2-3-4-5-6-17-9-10-18(24-17)8-7-16-11-12-21-19(15-16)20-22-13-14-23-20;2*20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;1-12(16(20)21)8-10-17-11-13-5-4-7-15(19-13)14-6-2-3-9-18-14;8*2-1-3;;;/h2*7-14H,2-6H2,1H3;7-15H,2-6H2,1H3;1-7,9-10H,8H2,(H,20,21);1-10H,(H,20,21);2-11H,1H2,(H,20,21);;;;;;;;;;;/q4*-1;;;3*-1;;;;;;;2*+2/b3*8-7+;;;10-8-,17-11+;;;;;;;;;;;
InChIKeyDCLCHPXTJYAMPI-LEJVVEGTSA-N
MW2766.99 g/mol
LogP26.20
Rot. Bonds35

About pentakis(carbon dioxide);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;bis(4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;osmium;2-[6-(2H-pyridin-1-id-6-yl)-2-pyridinyl]pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;bis(ruthenium(2+));triisothiocyanate

pentakis(carbon dioxide);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;bis(4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;osmium;2-[6-(2H-pyridin-1-id-6-yl)-2-pyridinyl]pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;bis(ruthenium(2+));triisothiocyanate (PubChem CID 158178737) has the molecular formula C118H100F6N21O16OsRu2S6-3 and a molecular weight of 2766.99 g/mol. Its IUPAC name is pentakis(carbon dioxide);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;bis(4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;osmium;2-[6-(2H-pyridin-1-id-6-yl)-2-pyridinyl]pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;bis(ruthenium(2+));triisothiocyanate.

Molecular Properties

Compound Namepentakis(carbon dioxide);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;bis(4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;osmium;2-[6-(2H-pyridin-1-id-6-yl)-2-pyridinyl]pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;bis(ruthenium(2+));triisothiocyanate
PubChem CID158178737
Molecular FormulaC118H100F6N21O16OsRu2S6-3
Molecular Weight2766.99 g/mol
Exact Mass2768.36
IUPAC Namepentakis(carbon dioxide);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;bis(4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;osmium;2-[6-(2H-pyridin-1-id-6-yl)-2-pyridinyl]pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;bis(ruthenium(2+));triisothiocyanate
SMILESC=C(/C=C\N=C\c1cccc(-c2ccccn2)n1)C(=O)O.CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.CCCCCCc1ccc(/C=C/c2ccnc(-c3ncc[n-]3)c2)s1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.O=C(O)c1ccnc(-c2cccc(C3=CC=CC[N-]3)n2)c1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Os].[Ru+2].[Ru+2]
InChIInChI=1S/2C21H21F3N3S.C20H22N3S.C16H12N3O2.C16H11N3O2.C16H13N3O2.3CNS.5CO2.Os.2Ru/c2*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;1-2-3-4-5-6-17-9-10-18(24-17)8-7-16-11-12-21-19(15-16)20-22-13-14-23-20;2*20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;1-12(16(20)21)8-10-17-11-13-5-4-7-15(19-13)14-6-2-3-9-18-14;8*2-1-3;;;/h2*7-14H,2-6H2,1H3;7-15H,2-6H2,1H3;1-7,9-10H,8H2,(H,20,21);1-10H,(H,20,21);2-11H,1H2,(H,20,21);;;;;;;;;;;/q4*-1;;;3*-1;;;;;;;2*+2/b3*8-7+;;;10-8-,17-11+;;;;;;;;;;;
InChIKeyDCLCHPXTJYAMPI-LEJVVEGTSA-N
XLogP26.20
TPSA585.83 Ų
H-Bond Donors3
H-Bond Acceptors33
Rotatable Bonds35
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002766.99
LogP ≤ 526.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze pentakis(carbon dioxide);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;bis(4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;osmium;2-[6-(2H-pyridin-1-id-6-yl)-2-pyridinyl]pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;bis(ruthenium(2+));triisothiocyanate with MolForge

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Launch Full Analysis

Related Compounds

4-(10-Hexyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648699
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;methyl 2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);isothiocyanate
CID 140648705
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648712
4-(5-Hept-1-ynylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648718
(2E,4E)-5-(5-hept-1-ynylthiophen-2-yl)-N-[1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]ethenyl]penta-2,4-dien-1-imine;2-[6-[1-(prop-2-enylideneamino)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648722
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;methyl 2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;osmium(2+);isothiocyanate
CID 140648737
N-hexyl-N-pentyl-5-[(E)-2-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]ethenyl]thiophen-2-amine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648738
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate
CID 140648740
4-(6-Hexylthieno[2,3-f][1]benzothiol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648741
4-(3-Hexyl-2-benzothiophen-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648747
5-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648748
4-(3-Pentadecylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140655774

Frequently Asked Questions

What is the IUPAC name of pentakis(carbon dioxide);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;bis(4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;osmium;2-[6-(2H-pyridin-1-id-6-yl)-2-pyridinyl]pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;bis(ruthenium(2+));triisothiocyanate?
The IUPAC name of pentakis(carbon dioxide);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;bis(4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;osmium;2-[6-(2H-pyridin-1-id-6-yl)-2-pyridinyl]pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;bis(ruthenium(2+));triisothiocyanate (CID 158178737) is pentakis(carbon dioxide);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;bis(4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;osmium;2-[6-(2H-pyridin-1-id-6-yl)-2-pyridinyl]pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;bis(ruthenium(2+));triisothiocyanate.
What is the SMILES notation for pentakis(carbon dioxide);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;bis(4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;osmium;2-[6-(2H-pyridin-1-id-6-yl)-2-pyridinyl]pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;bis(ruthenium(2+));triisothiocyanate?
The canonical SMILES for pentakis(carbon dioxide);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;bis(4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;osmium;2-[6-(2H-pyridin-1-id-6-yl)-2-pyridinyl]pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;bis(ruthenium(2+));triisothiocyanate is C=C(/C=C\N=C\c1cccc(-c2ccccn2)n1)C(=O)O.CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.CCCCCCc1ccc(/C=C/c2ccnc(-c3ncc[n-]3)c2)s1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.O=C(O)c1ccnc(-c2cccc(C3=CC=CC[N-]3)n2)c1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Os].[Ru+2].[Ru+2].
What is the InChIKey of pentakis(carbon dioxide);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;bis(4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;osmium;2-[6-(2H-pyridin-1-id-6-yl)-2-pyridinyl]pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;bis(ruthenium(2+));triisothiocyanate?
The InChIKey is DCLCHPXTJYAMPI-LEJVVEGTSA-N. The full InChI is InChI=1S/2C21H21F3N3S.C20H22N3S.C16H12N3O2.C16H11N3O2.C16H13N3O2.3CNS.5CO2.Os.2Ru/c2*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;1-2-3-4-5-6-17-9-10-18(24-17)8-7-16-11-12-21-19(15-16)20-22-13-14-23-20;2*20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;1-12(16(20)21)8-10-17-11-13-5-4-7-15(19-13)14-6-2-3-9-18-14;8*2-1-3;;;/h2*7-14H,2-6H2,1H3;7-15H,2-6H2,1H3;1-7,9-10H,8H2,(H,20,21);1-10H,(H,20,21);2-11H,1H2,(H,20,21);;;;;;;;;;;/q4*-1;;;3*-1;;;;;;;2*+2/b3*8-7+;;;10-8-,17-11+;;;;;;;;;;;.
What are the key properties of pentakis(carbon dioxide);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;bis(4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;osmium;2-[6-(2H-pyridin-1-id-6-yl)-2-pyridinyl]pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;bis(ruthenium(2+));triisothiocyanate?
pentakis(carbon dioxide);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;bis(4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;osmium;2-[6-(2H-pyridin-1-id-6-yl)-2-pyridinyl]pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;bis(ruthenium(2+));triisothiocyanate has a molecular weight of 2766.99 g/mol, XLogP of 26.20, 35 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(carbon dioxide);4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;bis(4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;osmium;2-[6-(2H-pyridin-1-id-6-yl)-2-pyridinyl]pyridine-4-carboxylic acid;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;bis(ruthenium(2+));triisothiocyanate is sourced from PubChem (CID 158178737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).