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;2-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;pentakis(iridium)

C75H59F6Ir5N6-5 — CID 158569213

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;2-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;pentakis(iridium)
SMILESCCc1[c-]c(-c2ccccn2)cc(C#N)c1.CCc1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.CCc1[c-]c(-c2ccccn2)ccc1.CCc1nc(-c2[c-]cc(F)cc2)c2ccccc2c1F.CCc1nc(-c2[c-]cccc2)c2ccccc2c1F.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C17H12F2N.C17H13FN.C14H11F3N.C14H11N2.C13H12N.5Ir/c1-2-15-16(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;1-2-10-7-11(13-5-3-4-6-18-13)9-12(8-10)14(15,16)17;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;;;;;/h3-7,9-10H,2H2,1H3;3-8,10-11H,2H2,1H3;3-6,8-9H,2H2,1H3;3-7,9H,2H2,1H3;3-9H,2H2,1H3;;;;;/q5*-1;;;;;
InChIKeyYTMHTFATKWYAGF-UHFFFAOYSA-N
MW2119.41 g/mol
LogP19.16
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;2-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;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;2-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;pentakis(iridium) (PubChem CID 158569213) has the molecular formula C75H59F6Ir5N6-5 and a molecular weight of 2119.41 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;2-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;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;2-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;pentakis(iridium)
PubChem CID158569213
Molecular FormulaC75H59F6Ir5N6-5
Molecular Weight2119.41 g/mol
Exact Mass2122.29
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;2-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;pentakis(iridium)
SMILESCCc1[c-]c(-c2ccccn2)cc(C#N)c1.CCc1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.CCc1[c-]c(-c2ccccn2)ccc1.CCc1nc(-c2[c-]cc(F)cc2)c2ccccc2c1F.CCc1nc(-c2[c-]cccc2)c2ccccc2c1F.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C17H12F2N.C17H13FN.C14H11F3N.C14H11N2.C13H12N.5Ir/c1-2-15-16(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;1-2-10-7-11(13-5-3-4-6-18-13)9-12(8-10)14(15,16)17;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;;;;;/h3-7,9-10H,2H2,1H3;3-8,10-11H,2H2,1H3;3-6,8-9H,2H2,1H3;3-7,9H,2H2,1H3;3-9H,2H2,1H3;;;;;/q5*-1;;;;;
InChIKeyYTMHTFATKWYAGF-UHFFFAOYSA-N
XLogP19.16
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002119.41
LogP ≤ 519.16
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;2-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;pentakis(iridium) with MolForge

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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
Benzene;hexakis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);hexakis(copper(1+))
CID 139132391
Gross107 (Sudhakar)
CID 139174614
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(2-phenylpyrazine)
CID 59010556
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
iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-phenylpyridine
CID 59859345
10H-benzo[h]quinolin-10-ide;iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline
CID 59859355
Tris(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);iridium(3+)
CID 60122376
Iridium(3+);2-[3-(3-phenylphenyl)-4-[2-[3-[2-[2-(3-phenylphenyl)-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine
CID 153319875

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;2-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;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;2-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;pentakis(iridium) (CID 158569213) 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;2-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;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;2-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;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;2-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;pentakis(iridium) is CCc1[c-]c(-c2ccccn2)cc(C#N)c1.CCc1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.CCc1[c-]c(-c2ccccn2)ccc1.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;2-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;pentakis(iridium)?
The InChIKey is YTMHTFATKWYAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N.C17H13FN.C14H11F3N.C14H11N2.C13H12N.5Ir/c1-2-15-16(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;1-2-10-7-11(13-5-3-4-6-18-13)9-12(8-10)14(15,16)17;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;;;;;/h3-7,9-10H,2H2,1H3;3-8,10-11H,2H2,1H3;3-6,8-9H,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;2-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;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;2-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;pentakis(iridium) has a molecular weight of 2119.41 g/mol, XLogP of 19.16, 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;2-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;pentakis(iridium) is sourced from PubChem (CID 158569213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).