cobalt(2+);2-(2,4-difluorobenzene-6-id-1-yl)-4-[2-(1-methylcyclopentyl)propan-2-yl]pyridine;2,6-difluoro-3-[4-fluoro-5-[1-(1-methylcyclopentyl)ethyl]-2-pyridinyl]-4H-pyridin-4-ide;bis(iridium);7-[3-(1-methylcyclohexyl)propyl]-3-(3H-naphthalen-3-id-2-yl)isoquinoline;N'-[(pyridin-2-ylamino)methyl]ethanimidamide;1,1,1-trifluoro-4-hydroxypent-3-en-2-one

C80H86CoF8Ir2N8O2-2 — CID 159800887

IUPACcobalt(2+);2-(2,4-difluorobenzene-6-id-1-yl)-4-[2-(1-methylcyclopentyl)propan-2-yl]pyridine;2,6-difluoro-3-[4-fluoro-5-[1-(1-methylcyclopentyl)ethyl]-2-pyridinyl]-4H-pyridin-4-ide;bis(iridium);7-[3-(1-methylcyclohexyl)propyl]-3-(3H-naphthalen-3-id-2-yl)isoquinoline;N'-[(pyridin-2-ylamino)methyl]ethanimidamide;1,1,1-trifluoro-4-hydroxypent-3-en-2-one
SMILESCC(N)=N[CH-]Nc1ccccn1.CC(O)=CC(=O)C(F)(F)F.CC(c1cnc(-c2[c-]cc(F)nc2F)cc1F)C1(C)CCCC1.CC1(C(C)(C)c2ccnc(-c3[c-]cc(F)cc3F)c2)CCCC1.CC1(CCCc2ccc3cc(-c4[c-]cc5ccccc5c4)ncc3c2)CCCCC1.[Co+2].[Ir].[Ir]
InChIInChI=1S/C29H30N.C20H22F2N.C18H18F3N2.C8H11N4.C5H5F3O2.Co.2Ir/c1-29(15-5-2-6-16-29)17-7-8-22-11-12-25-20-28(30-21-27(25)18-22)26-14-13-23-9-3-4-10-24(23)19-26;1-19(2,20(3)9-4-5-10-20)14-8-11-23-18(12-14)16-7-6-15(21)13-17(16)22;1-11(18(2)7-3-4-8-18)13-10-22-15(9-14(13)19)12-5-6-16(20)23-17(12)21;1-7(9)11-6-12-8-4-2-3-5-10-8;1-3(9)2-4(10)5(6,7)8;;;/h3-4,9-13,18-21H,2,5-8,15-17H2,1H3;6,8,11-13H,4-5,9-10H2,1-3H3;6,9-11H,3-4,7-8H2,1-2H3;2-6H,1H3,(H2,9,11)(H,10,12);2,9H,1H3;;;/q4*-1;;+2;;
InChIKeyFGIUEGPCLSAXKF-UHFFFAOYSA-N
MW1786.97 g/mol
LogP21.44
Rot. Bonds15

About cobalt(2+);2-(2,4-difluorobenzene-6-id-1-yl)-4-[2-(1-methylcyclopentyl)propan-2-yl]pyridine;2,6-difluoro-3-[4-fluoro-5-[1-(1-methylcyclopentyl)ethyl]-2-pyridinyl]-4H-pyridin-4-ide;bis(iridium);7-[3-(1-methylcyclohexyl)propyl]-3-(3H-naphthalen-3-id-2-yl)isoquinoline;N'-[(pyridin-2-ylamino)methyl]ethanimidamide;1,1,1-trifluoro-4-hydroxypent-3-en-2-one

cobalt(2+);2-(2,4-difluorobenzene-6-id-1-yl)-4-[2-(1-methylcyclopentyl)propan-2-yl]pyridine;2,6-difluoro-3-[4-fluoro-5-[1-(1-methylcyclopentyl)ethyl]-2-pyridinyl]-4H-pyridin-4-ide;bis(iridium);7-[3-(1-methylcyclohexyl)propyl]-3-(3H-naphthalen-3-id-2-yl)isoquinoline;N'-[(pyridin-2-ylamino)methyl]ethanimidamide;1,1,1-trifluoro-4-hydroxypent-3-en-2-one (PubChem CID 159800887) has the molecular formula C80H86CoF8Ir2N8O2-2 and a molecular weight of 1786.97 g/mol. Its IUPAC name is cobalt(2+);2-(2,4-difluorobenzene-6-id-1-yl)-4-[2-(1-methylcyclopentyl)propan-2-yl]pyridine;2,6-difluoro-3-[4-fluoro-5-[1-(1-methylcyclopentyl)ethyl]-2-pyridinyl]-4H-pyridin-4-ide;bis(iridium);7-[3-(1-methylcyclohexyl)propyl]-3-(3H-naphthalen-3-id-2-yl)isoquinoline;N'-[(pyridin-2-ylamino)methyl]ethanimidamide;1,1,1-trifluoro-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Namecobalt(2+);2-(2,4-difluorobenzene-6-id-1-yl)-4-[2-(1-methylcyclopentyl)propan-2-yl]pyridine;2,6-difluoro-3-[4-fluoro-5-[1-(1-methylcyclopentyl)ethyl]-2-pyridinyl]-4H-pyridin-4-ide;bis(iridium);7-[3-(1-methylcyclohexyl)propyl]-3-(3H-naphthalen-3-id-2-yl)isoquinoline;N'-[(pyridin-2-ylamino)methyl]ethanimidamide;1,1,1-trifluoro-4-hydroxypent-3-en-2-one
PubChem CID159800887
Molecular FormulaC80H86CoF8Ir2N8O2-2
Molecular Weight1786.97 g/mol
Exact Mass1787.53
IUPAC Namecobalt(2+);2-(2,4-difluorobenzene-6-id-1-yl)-4-[2-(1-methylcyclopentyl)propan-2-yl]pyridine;2,6-difluoro-3-[4-fluoro-5-[1-(1-methylcyclopentyl)ethyl]-2-pyridinyl]-4H-pyridin-4-ide;bis(iridium);7-[3-(1-methylcyclohexyl)propyl]-3-(3H-naphthalen-3-id-2-yl)isoquinoline;N'-[(pyridin-2-ylamino)methyl]ethanimidamide;1,1,1-trifluoro-4-hydroxypent-3-en-2-one
SMILESCC(N)=N[CH-]Nc1ccccn1.CC(O)=CC(=O)C(F)(F)F.CC(c1cnc(-c2[c-]cc(F)nc2F)cc1F)C1(C)CCCC1.CC1(C(C)(C)c2ccnc(-c3[c-]cc(F)cc3F)c2)CCCC1.CC1(CCCc2ccc3cc(-c4[c-]cc5ccccc5c4)ncc3c2)CCCCC1.[Co+2].[Ir].[Ir]
InChIInChI=1S/C29H30N.C20H22F2N.C18H18F3N2.C8H11N4.C5H5F3O2.Co.2Ir/c1-29(15-5-2-6-16-29)17-7-8-22-11-12-25-20-28(30-21-27(25)18-22)26-14-13-23-9-3-4-10-24(23)19-26;1-19(2,20(3)9-4-5-10-20)14-8-11-23-18(12-14)16-7-6-15(21)13-17(16)22;1-11(18(2)7-3-4-8-18)13-10-22-15(9-14(13)19)12-5-6-16(20)23-17(12)21;1-7(9)11-6-12-8-4-2-3-5-10-8;1-3(9)2-4(10)5(6,7)8;;;/h3-4,9-13,18-21H,2,5-8,15-17H2,1H3;6,8,11-13H,4-5,9-10H2,1-3H3;6,9-11H,3-4,7-8H2,1-2H3;2-6H,1H3,(H2,9,11)(H,10,12);2,9H,1H3;;;/q4*-1;;+2;;
InChIKeyFGIUEGPCLSAXKF-UHFFFAOYSA-N
XLogP21.44
TPSA152.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001786.97
LogP ≤ 521.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze cobalt(2+);2-(2,4-difluorobenzene-6-id-1-yl)-4-[2-(1-methylcyclopentyl)propan-2-yl]pyridine;2,6-difluoro-3-[4-fluoro-5-[1-(1-methylcyclopentyl)ethyl]-2-pyridinyl]-4H-pyridin-4-ide;bis(iridium);7-[3-(1-methylcyclohexyl)propyl]-3-(3H-naphthalen-3-id-2-yl)isoquinoline;N'-[(pyridin-2-ylamino)methyl]ethanimidamide;1,1,1-trifluoro-4-hydroxypent-3-en-2-one with MolForge

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Related Compounds

6-Cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;bis(iridium)
CID 157283003
3,7-Diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[f]isoquinoline;tris(4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-9-(trifluoromethyl)benzo[f]isoquinoline);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;tetrakis(iridium)
CID 157344133
8-(1,1-Difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;tris(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;tetrakis(iridium)
CID 157750115
1-(3-Tert-butyl-5-methylbenzene-6-id-1-yl)-3-deuterio-6-propan-2-ylisoquinoline;6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);3-deuterio-1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)-6-propan-2-ylisoquinoline;tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);tris(iridium)
CID 157964435
3,7-Diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethyl-7-fluorobenzo[f]isoquinoline;6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;tetrakis(iridium)
CID 158035804
3-(5-butan-2-yl-4-fluoro-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide;4-butan-2-yl-2-(2-phenylpropan-2-yl)pyridine;7-(3,3-dimethylbutyl)-3-(3H-naphthalen-3-id-2-yl)isoquinoline;tris(iridium);2-[3-(3-methylbutyl)-5H-pyrazol-5-id-1-yl]pyridine;platinum;1,1,1-trifluoro-4-hydroxypent-3-en-2-one
CID 158211251
2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6-(4,4-dimethylcyclohexyl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-[(1-methylcyclopentyl)methyl]isoquinoline;tetrakis(iridium);2-methyl-6-phenylpyridine;2-(6-phenyl-3-pyridinyl)-4,6-di(propan-2-yl)-1,3,5-triazine
CID 158353694
3,7-Diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluorobenzo[f]isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;tetrakis(iridium)
CID 158704176
6-Cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;bis(iridium);methane
CID 158861239
6-Cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-cyclopentyl-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);2-phenylpyridine
CID 159044053
Bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3,4-dideuterio-1-(2-deuterio-3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);methane
CID 159096184
6-(Cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3,4-dideuterio-1-[2-deuterio-3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;3,4-dideuterio-1-[2-deuterio-5-methyl-3-(trideuteriomethyl)benzene-6-id-1-yl]-6-propan-2-ylisoquinoline;bis(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);bis(iridium);methane
CID 159096187

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);2-(2,4-difluorobenzene-6-id-1-yl)-4-[2-(1-methylcyclopentyl)propan-2-yl]pyridine;2,6-difluoro-3-[4-fluoro-5-[1-(1-methylcyclopentyl)ethyl]-2-pyridinyl]-4H-pyridin-4-ide;bis(iridium);7-[3-(1-methylcyclohexyl)propyl]-3-(3H-naphthalen-3-id-2-yl)isoquinoline;N'-[(pyridin-2-ylamino)methyl]ethanimidamide;1,1,1-trifluoro-4-hydroxypent-3-en-2-one?
The IUPAC name of cobalt(2+);2-(2,4-difluorobenzene-6-id-1-yl)-4-[2-(1-methylcyclopentyl)propan-2-yl]pyridine;2,6-difluoro-3-[4-fluoro-5-[1-(1-methylcyclopentyl)ethyl]-2-pyridinyl]-4H-pyridin-4-ide;bis(iridium);7-[3-(1-methylcyclohexyl)propyl]-3-(3H-naphthalen-3-id-2-yl)isoquinoline;N'-[(pyridin-2-ylamino)methyl]ethanimidamide;1,1,1-trifluoro-4-hydroxypent-3-en-2-one (CID 159800887) is cobalt(2+);2-(2,4-difluorobenzene-6-id-1-yl)-4-[2-(1-methylcyclopentyl)propan-2-yl]pyridine;2,6-difluoro-3-[4-fluoro-5-[1-(1-methylcyclopentyl)ethyl]-2-pyridinyl]-4H-pyridin-4-ide;bis(iridium);7-[3-(1-methylcyclohexyl)propyl]-3-(3H-naphthalen-3-id-2-yl)isoquinoline;N'-[(pyridin-2-ylamino)methyl]ethanimidamide;1,1,1-trifluoro-4-hydroxypent-3-en-2-one.
What is the SMILES notation for cobalt(2+);2-(2,4-difluorobenzene-6-id-1-yl)-4-[2-(1-methylcyclopentyl)propan-2-yl]pyridine;2,6-difluoro-3-[4-fluoro-5-[1-(1-methylcyclopentyl)ethyl]-2-pyridinyl]-4H-pyridin-4-ide;bis(iridium);7-[3-(1-methylcyclohexyl)propyl]-3-(3H-naphthalen-3-id-2-yl)isoquinoline;N'-[(pyridin-2-ylamino)methyl]ethanimidamide;1,1,1-trifluoro-4-hydroxypent-3-en-2-one?
The canonical SMILES for cobalt(2+);2-(2,4-difluorobenzene-6-id-1-yl)-4-[2-(1-methylcyclopentyl)propan-2-yl]pyridine;2,6-difluoro-3-[4-fluoro-5-[1-(1-methylcyclopentyl)ethyl]-2-pyridinyl]-4H-pyridin-4-ide;bis(iridium);7-[3-(1-methylcyclohexyl)propyl]-3-(3H-naphthalen-3-id-2-yl)isoquinoline;N'-[(pyridin-2-ylamino)methyl]ethanimidamide;1,1,1-trifluoro-4-hydroxypent-3-en-2-one is CC(N)=N[CH-]Nc1ccccn1.CC(O)=CC(=O)C(F)(F)F.CC(c1cnc(-c2[c-]cc(F)nc2F)cc1F)C1(C)CCCC1.CC1(C(C)(C)c2ccnc(-c3[c-]cc(F)cc3F)c2)CCCC1.CC1(CCCc2ccc3cc(-c4[c-]cc5ccccc5c4)ncc3c2)CCCCC1.[Co+2].[Ir].[Ir].
What is the InChIKey of cobalt(2+);2-(2,4-difluorobenzene-6-id-1-yl)-4-[2-(1-methylcyclopentyl)propan-2-yl]pyridine;2,6-difluoro-3-[4-fluoro-5-[1-(1-methylcyclopentyl)ethyl]-2-pyridinyl]-4H-pyridin-4-ide;bis(iridium);7-[3-(1-methylcyclohexyl)propyl]-3-(3H-naphthalen-3-id-2-yl)isoquinoline;N'-[(pyridin-2-ylamino)methyl]ethanimidamide;1,1,1-trifluoro-4-hydroxypent-3-en-2-one?
The InChIKey is FGIUEGPCLSAXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N.C20H22F2N.C18H18F3N2.C8H11N4.C5H5F3O2.Co.2Ir/c1-29(15-5-2-6-16-29)17-7-8-22-11-12-25-20-28(30-21-27(25)18-22)26-14-13-23-9-3-4-10-24(23)19-26;1-19(2,20(3)9-4-5-10-20)14-8-11-23-18(12-14)16-7-6-15(21)13-17(16)22;1-11(18(2)7-3-4-8-18)13-10-22-15(9-14(13)19)12-5-6-16(20)23-17(12)21;1-7(9)11-6-12-8-4-2-3-5-10-8;1-3(9)2-4(10)5(6,7)8;;;/h3-4,9-13,18-21H,2,5-8,15-17H2,1H3;6,8,11-13H,4-5,9-10H2,1-3H3;6,9-11H,3-4,7-8H2,1-2H3;2-6H,1H3,(H2,9,11)(H,10,12);2,9H,1H3;;;/q4*-1;;+2;;.
What are the key properties of cobalt(2+);2-(2,4-difluorobenzene-6-id-1-yl)-4-[2-(1-methylcyclopentyl)propan-2-yl]pyridine;2,6-difluoro-3-[4-fluoro-5-[1-(1-methylcyclopentyl)ethyl]-2-pyridinyl]-4H-pyridin-4-ide;bis(iridium);7-[3-(1-methylcyclohexyl)propyl]-3-(3H-naphthalen-3-id-2-yl)isoquinoline;N'-[(pyridin-2-ylamino)methyl]ethanimidamide;1,1,1-trifluoro-4-hydroxypent-3-en-2-one?
cobalt(2+);2-(2,4-difluorobenzene-6-id-1-yl)-4-[2-(1-methylcyclopentyl)propan-2-yl]pyridine;2,6-difluoro-3-[4-fluoro-5-[1-(1-methylcyclopentyl)ethyl]-2-pyridinyl]-4H-pyridin-4-ide;bis(iridium);7-[3-(1-methylcyclohexyl)propyl]-3-(3H-naphthalen-3-id-2-yl)isoquinoline;N'-[(pyridin-2-ylamino)methyl]ethanimidamide;1,1,1-trifluoro-4-hydroxypent-3-en-2-one has a molecular weight of 1786.97 g/mol, XLogP of 21.44, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);2-(2,4-difluorobenzene-6-id-1-yl)-4-[2-(1-methylcyclopentyl)propan-2-yl]pyridine;2,6-difluoro-3-[4-fluoro-5-[1-(1-methylcyclopentyl)ethyl]-2-pyridinyl]-4H-pyridin-4-ide;bis(iridium);7-[3-(1-methylcyclohexyl)propyl]-3-(3H-naphthalen-3-id-2-yl)isoquinoline;N'-[(pyridin-2-ylamino)methyl]ethanimidamide;1,1,1-trifluoro-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 159800887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).