2-(3-ethylbenzene-2-id-1-yl)pyridine;3-ethyl-4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline;3-ethyl-4-fluoro-1-phenylisoquinoline;3-ethyl-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;3-ethyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium)

C79H61F6Ir5N6-5 — CID 159646063

IUPAC2-(3-ethylbenzene-2-id-1-yl)pyridine;3-ethyl-4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline;3-ethyl-4-fluoro-1-phenylisoquinoline;3-ethyl-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;3-ethyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium)
SMILESCCc1[c-]c(-c2ccccn2)cc(C#N)c1.CCc1[c-]c(-c2ccccn2)ccc1.CCc1cc2ccccc2c(-c2[c-]cc(C(F)(F)F)cc2)n1.CCc1nc(-c2[c-]cc(F)cc2)c2ccccc2c1F.CCc1nc(-c2[c-]cccc2)c2ccccc2c1F.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C18H13F3N.C17H12F2N.C17H13FN.C14H11N2.C13H12N.5Ir/c1-2-15-11-13-5-3-4-6-16(13)17(22-15)12-7-9-14(10-8-12)18(19,20)21;1-2-15-16(19)13-5-3-4-6-14(13)17(20-15)11-7-9-12(18)10-8-11;1-2-15-16(18)13-10-6-7-11-14(13)17(19-15)12-8-4-3-5-9-12;1-2-11-7-12(10-15)9-13(8-11)14-5-3-4-6-16-14;1-2-11-6-5-7-12(10-11)13-8-3-4-9-14-13;;;;;/h3-7,9-11H,2H2,1H3;3-7,9-10H,2H2,1H3;3-8,10-11H,2H2,1H3;3-7,9H,2H2,1H3;3-9H,2H2,1H3;;;;;/q5*-1;;;;;
InChIKeyZQCFTAJKDASMJE-UHFFFAOYSA-N
MW2169.47 g/mol
LogP20.31
Rot. Bonds10

About 2-(3-ethylbenzene-2-id-1-yl)pyridine;3-ethyl-4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline;3-ethyl-4-fluoro-1-phenylisoquinoline;3-ethyl-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;3-ethyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium)

2-(3-ethylbenzene-2-id-1-yl)pyridine;3-ethyl-4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline;3-ethyl-4-fluoro-1-phenylisoquinoline;3-ethyl-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;3-ethyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium) (PubChem CID 159646063) has the molecular formula C79H61F6Ir5N6-5 and a molecular weight of 2169.47 g/mol. Its IUPAC name is 2-(3-ethylbenzene-2-id-1-yl)pyridine;3-ethyl-4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline;3-ethyl-4-fluoro-1-phenylisoquinoline;3-ethyl-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;3-ethyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium).

Molecular Properties

Compound Name2-(3-ethylbenzene-2-id-1-yl)pyridine;3-ethyl-4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline;3-ethyl-4-fluoro-1-phenylisoquinoline;3-ethyl-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;3-ethyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium)
PubChem CID159646063
Molecular FormulaC79H61F6Ir5N6-5
Molecular Weight2169.47 g/mol
Exact Mass2172.30
IUPAC Name2-(3-ethylbenzene-2-id-1-yl)pyridine;3-ethyl-4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline;3-ethyl-4-fluoro-1-phenylisoquinoline;3-ethyl-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;3-ethyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium)
SMILESCCc1[c-]c(-c2ccccn2)cc(C#N)c1.CCc1[c-]c(-c2ccccn2)ccc1.CCc1cc2ccccc2c(-c2[c-]cc(C(F)(F)F)cc2)n1.CCc1nc(-c2[c-]cc(F)cc2)c2ccccc2c1F.CCc1nc(-c2[c-]cccc2)c2ccccc2c1F.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C18H13F3N.C17H12F2N.C17H13FN.C14H11N2.C13H12N.5Ir/c1-2-15-11-13-5-3-4-6-16(13)17(22-15)12-7-9-14(10-8-12)18(19,20)21;1-2-15-16(19)13-5-3-4-6-14(13)17(20-15)11-7-9-12(18)10-8-11;1-2-15-16(18)13-10-6-7-11-14(13)17(19-15)12-8-4-3-5-9-12;1-2-11-7-12(10-15)9-13(8-11)14-5-3-4-6-16-14;1-2-11-6-5-7-12(10-11)13-8-3-4-9-14-13;;;;;/h3-7,9-11H,2H2,1H3;3-7,9-10H,2H2,1H3;3-8,10-11H,2H2,1H3;3-7,9H,2H2,1H3;3-9H,2H2,1H3;;;;;/q5*-1;;;;;
InChIKeyZQCFTAJKDASMJE-UHFFFAOYSA-N
XLogP20.31
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002169.47
LogP ≤ 520.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-(3-ethylbenzene-2-id-1-yl)pyridine;3-ethyl-4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline;3-ethyl-4-fluoro-1-phenylisoquinoline;3-ethyl-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;3-ethyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium
CID 170518286
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-pyridin-2-ylpyridine
CID 170518302
[Ir(dF[CF3]ppy)2(dtbbpy)]PF6
CID 60160592
Manganese(2+);tris(2-pyridin-2-ylpyridine);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
CID 139098886
Benzene;hexakis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);hexakis(copper(1+))
CID 139132391
Trisilver;benzene;tris(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine)
CID 139146332
Gross107 (Sudhakar)
CID 139174614
5-Fluoro-1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);iridium(3+)
CID 58184670
Iridium(3+);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)
CID 58939600
Iridium(3+);bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 58983572
bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));bis(iridium);bis(1-phenylisoquinoline);bis(3-pyridin-2-yl-4H-pyridin-4-ide)
CID 59010559
CID 59522746
CID 59522746

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylbenzene-2-id-1-yl)pyridine;3-ethyl-4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline;3-ethyl-4-fluoro-1-phenylisoquinoline;3-ethyl-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;3-ethyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium)?
The IUPAC name of 2-(3-ethylbenzene-2-id-1-yl)pyridine;3-ethyl-4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline;3-ethyl-4-fluoro-1-phenylisoquinoline;3-ethyl-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;3-ethyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium) (CID 159646063) is 2-(3-ethylbenzene-2-id-1-yl)pyridine;3-ethyl-4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline;3-ethyl-4-fluoro-1-phenylisoquinoline;3-ethyl-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;3-ethyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium).
What is the SMILES notation for 2-(3-ethylbenzene-2-id-1-yl)pyridine;3-ethyl-4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline;3-ethyl-4-fluoro-1-phenylisoquinoline;3-ethyl-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;3-ethyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium)?
The canonical SMILES for 2-(3-ethylbenzene-2-id-1-yl)pyridine;3-ethyl-4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline;3-ethyl-4-fluoro-1-phenylisoquinoline;3-ethyl-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;3-ethyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium) is CCc1[c-]c(-c2ccccn2)cc(C#N)c1.CCc1[c-]c(-c2ccccn2)ccc1.CCc1cc2ccccc2c(-c2[c-]cc(C(F)(F)F)cc2)n1.CCc1nc(-c2[c-]cc(F)cc2)c2ccccc2c1F.CCc1nc(-c2[c-]cccc2)c2ccccc2c1F.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 2-(3-ethylbenzene-2-id-1-yl)pyridine;3-ethyl-4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline;3-ethyl-4-fluoro-1-phenylisoquinoline;3-ethyl-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;3-ethyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium)?
The InChIKey is ZQCFTAJKDASMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N.C17H12F2N.C17H13FN.C14H11N2.C13H12N.5Ir/c1-2-15-11-13-5-3-4-6-16(13)17(22-15)12-7-9-14(10-8-12)18(19,20)21;1-2-15-16(19)13-5-3-4-6-14(13)17(20-15)11-7-9-12(18)10-8-11;1-2-15-16(18)13-10-6-7-11-14(13)17(19-15)12-8-4-3-5-9-12;1-2-11-7-12(10-15)9-13(8-11)14-5-3-4-6-16-14;1-2-11-6-5-7-12(10-11)13-8-3-4-9-14-13;;;;;/h3-7,9-11H,2H2,1H3;3-7,9-10H,2H2,1H3;3-8,10-11H,2H2,1H3;3-7,9H,2H2,1H3;3-9H,2H2,1H3;;;;;/q5*-1;;;;;.
What are the key properties of 2-(3-ethylbenzene-2-id-1-yl)pyridine;3-ethyl-4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline;3-ethyl-4-fluoro-1-phenylisoquinoline;3-ethyl-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;3-ethyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium)?
2-(3-ethylbenzene-2-id-1-yl)pyridine;3-ethyl-4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline;3-ethyl-4-fluoro-1-phenylisoquinoline;3-ethyl-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;3-ethyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium) has a molecular weight of 2169.47 g/mol, XLogP of 20.31, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylbenzene-2-id-1-yl)pyridine;3-ethyl-4-fluoro-1-(4-fluorobenzene-6-id-1-yl)isoquinoline;3-ethyl-4-fluoro-1-phenylisoquinoline;3-ethyl-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;3-ethyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium) is sourced from PubChem (CID 159646063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).