2-(2H-1-benzothiophen-2-id-3-yl)-4-fluoro-1-(2,4,6-trimethylphenyl)imidazole;2-(2H-1-benzothiophen-2-id-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole;3-indazol-2-id-3-yl-2H-benzimidazol-2-ide-1-carbonitrile;pentakis(iridium);3-(1-methyl-2H-indol-2-id-3-yl)-2H-imidazol-2-ide-1-carbonitrile;3-(4,5,6,7-tetrafluoro-2H-1-benzofuran-2-id-3-yl)-2H-benzimidazol-2-ide-1-carbonitrile

C85H56F8Ir5N16OS2-8 — CID 158306562

IUPAC2-(2H-1-benzothiophen-2-id-3-yl)-4-fluoro-1-(2,4,6-trimethylphenyl)imidazole;2-(2H-1-benzothiophen-2-id-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole;3-indazol-2-id-3-yl-2H-benzimidazol-2-ide-1-carbonitrile;pentakis(iridium);3-(1-methyl-2H-indol-2-id-3-yl)-2H-imidazol-2-ide-1-carbonitrile;3-(4,5,6,7-tetrafluoro-2H-1-benzofuran-2-id-3-yl)-2H-benzimidazol-2-ide-1-carbonitrile
SMILESCc1cc(C)c(-n2cc(C(F)(F)F)nc2-c2[c-]sc3ccccc23)c(C)c1.Cc1cc(C)c(-n2cc(F)nc2-c2[c-]sc3ccccc23)c(C)c1.Cn1[c-]c(N2C=CN(C#N)[CH-]2)c2ccccc21.N#CN1[CH-]N(c2[c-]oc3c(F)c(F)c(F)c(F)c23)c2ccccc21.N#CN1[CH-]N(c2[n-]nc3ccccc23)c2ccccc21.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C21H16F3N2S.C20H16FN2S.C16H5F4N3O.C15H9N5.C13H10N4.5Ir/c1-12-8-13(2)19(14(3)9-12)26-10-18(21(22,23)24)25-20(26)16-11-27-17-7-5-4-6-15(16)17;1-12-8-13(2)19(14(3)9-12)23-10-18(21)22-20(23)16-11-24-17-7-5-4-6-15(16)17;17-12-11-10(5-24-16(11)15(20)14(19)13(12)18)23-7-22(6-21)8-3-1-2-4-9(8)23;16-9-19-10-20(14-8-4-3-7-13(14)19)15-11-5-1-2-6-12(11)17-18-15;1-15-8-13(11-4-2-3-5-12(11)15)17-7-6-16(9-14)10-17;;;;;/h4-10H,1-3H3;4-10H,1-3H3;1-4,7H;1-8,10H;2-7,10H,1H3;;;;;/q2*-1;3*-2;;;;;
InChIKeyPFHXCFPPILMJLY-UHFFFAOYSA-N
MW2494.70 g/mol
LogP21.37
Rot. Bonds7

About 2-(2H-1-benzothiophen-2-id-3-yl)-4-fluoro-1-(2,4,6-trimethylphenyl)imidazole;2-(2H-1-benzothiophen-2-id-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole;3-indazol-2-id-3-yl-2H-benzimidazol-2-ide-1-carbonitrile;pentakis(iridium);3-(1-methyl-2H-indol-2-id-3-yl)-2H-imidazol-2-ide-1-carbonitrile;3-(4,5,6,7-tetrafluoro-2H-1-benzofuran-2-id-3-yl)-2H-benzimidazol-2-ide-1-carbonitrile

2-(2H-1-benzothiophen-2-id-3-yl)-4-fluoro-1-(2,4,6-trimethylphenyl)imidazole;2-(2H-1-benzothiophen-2-id-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole;3-indazol-2-id-3-yl-2H-benzimidazol-2-ide-1-carbonitrile;pentakis(iridium);3-(1-methyl-2H-indol-2-id-3-yl)-2H-imidazol-2-ide-1-carbonitrile;3-(4,5,6,7-tetrafluoro-2H-1-benzofuran-2-id-3-yl)-2H-benzimidazol-2-ide-1-carbonitrile (PubChem CID 158306562) has the molecular formula C85H56F8Ir5N16OS2-8 and a molecular weight of 2494.70 g/mol. Its IUPAC name is 2-(2H-1-benzothiophen-2-id-3-yl)-4-fluoro-1-(2,4,6-trimethylphenyl)imidazole;2-(2H-1-benzothiophen-2-id-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole;3-indazol-2-id-3-yl-2H-benzimidazol-2-ide-1-carbonitrile;pentakis(iridium);3-(1-methyl-2H-indol-2-id-3-yl)-2H-imidazol-2-ide-1-carbonitrile;3-(4,5,6,7-tetrafluoro-2H-1-benzofuran-2-id-3-yl)-2H-benzimidazol-2-ide-1-carbonitrile.

Molecular Properties

Compound Name2-(2H-1-benzothiophen-2-id-3-yl)-4-fluoro-1-(2,4,6-trimethylphenyl)imidazole;2-(2H-1-benzothiophen-2-id-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole;3-indazol-2-id-3-yl-2H-benzimidazol-2-ide-1-carbonitrile;pentakis(iridium);3-(1-methyl-2H-indol-2-id-3-yl)-2H-imidazol-2-ide-1-carbonitrile;3-(4,5,6,7-tetrafluoro-2H-1-benzofuran-2-id-3-yl)-2H-benzimidazol-2-ide-1-carbonitrile
PubChem CID158306562
Molecular FormulaC85H56F8Ir5N16OS2-8
Molecular Weight2494.70 g/mol
Exact Mass2497.23
IUPAC Name2-(2H-1-benzothiophen-2-id-3-yl)-4-fluoro-1-(2,4,6-trimethylphenyl)imidazole;2-(2H-1-benzothiophen-2-id-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole;3-indazol-2-id-3-yl-2H-benzimidazol-2-ide-1-carbonitrile;pentakis(iridium);3-(1-methyl-2H-indol-2-id-3-yl)-2H-imidazol-2-ide-1-carbonitrile;3-(4,5,6,7-tetrafluoro-2H-1-benzofuran-2-id-3-yl)-2H-benzimidazol-2-ide-1-carbonitrile
SMILESCc1cc(C)c(-n2cc(C(F)(F)F)nc2-c2[c-]sc3ccccc23)c(C)c1.Cc1cc(C)c(-n2cc(F)nc2-c2[c-]sc3ccccc23)c(C)c1.Cn1[c-]c(N2C=CN(C#N)[CH-]2)c2ccccc21.N#CN1[CH-]N(c2[c-]oc3c(F)c(F)c(F)c(F)c23)c2ccccc21.N#CN1[CH-]N(c2[n-]nc3ccccc23)c2ccccc21.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C21H16F3N2S.C20H16FN2S.C16H5F4N3O.C15H9N5.C13H10N4.5Ir/c1-12-8-13(2)19(14(3)9-12)26-10-18(21(22,23)24)25-20(26)16-11-27-17-7-5-4-6-15(16)17;1-12-8-13(2)19(14(3)9-12)23-10-18(21)22-20(23)16-11-24-17-7-5-4-6-15(16)17;17-12-11-10(5-24-16(11)15(20)14(19)13(12)18)23-7-22(6-21)8-3-1-2-4-9(8)23;16-9-19-10-20(14-8-4-3-7-13(14)19)15-11-5-1-2-6-12(11)17-18-15;1-15-8-13(11-4-2-3-5-12(11)15)17-7-6-16(9-14)10-17;;;;;/h4-10H,1-3H3;4-10H,1-3H3;1-4,7H;1-8,10H;2-7,10H,1H3;;;;;/q2*-1;3*-2;;;;;
InChIKeyPFHXCFPPILMJLY-UHFFFAOYSA-N
XLogP21.37
TPSA171.51 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002494.70
LogP ≤ 521.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-(2H-1-benzothiophen-2-id-3-yl)-4-fluoro-1-(2,4,6-trimethylphenyl)imidazole;2-(2H-1-benzothiophen-2-id-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole;3-indazol-2-id-3-yl-2H-benzimidazol-2-ide-1-carbonitrile;pentakis(iridium);3-(1-methyl-2H-indol-2-id-3-yl)-2H-imidazol-2-ide-1-carbonitrile;3-(4,5,6,7-tetrafluoro-2H-1-benzofuran-2-id-3-yl)-2H-benzimidazol-2-ide-1-carbonitrile with MolForge

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Related Compounds

2,4-difluoro-1-methylbenzene-6-ide;2,4-difluoro-1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;1,2-dimethyl-3H-indol-3-ide;1,2-dimethyl-3H-pyrrol-3-ide;1-fluoro-2-methylbenzene-3-ide;1-fluoro-4-methylbenzene-5-ide;docosakis(iridium);2-methyl-1H-acenaphthylen-1-ide;2-methylbenzimidazol-1-ide;2-methyl-3H-1-benzofuran-3-ide;2-methyl-3H-1-benzothiophen-3-ide;1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;2-methyl-3H-furan-3-ide;2-methylimidazol-3-ide;3-methylindazol-2-ide;2-methylindol-1-ide;1-methylisoindol-2-ide;3-methylpyrazol-2-ide;2-methylpyrrol-1-ide;2-methyl-3H-thiophen-3-ide;1-methyl-3-(trifluoromethyl)benzene-2-ide;1-methyl-3-(trifluoromethyl)benzene-6-ide;1,2,3,4-tetrafluoro-5-methylbenzene-6-ide
CID 159226774
2-cyclohexyl-1H-imidazo[1,5-a]indol-2-ium;2-(4-methoxyphenyl)-5,6-dihydro-3H-pyrrolo[1,2-c]imidazol-2-ium;2-(2-methylphenyl)-3H-pyrrolo[1,2-c]imidazol-2-ium;bis(2-methyl-3H-pyrrolo[1,2-c]imidazol-2-ium);2-methyl-3H-pyrrolo[2,1-c][1,2,4]triazol-2-ium;5-phenyl-6H-imidazo[1,5-b]pyrazol-5-ium;2-phenyl-3H-imidazo[5,1-c][1,2,4]triazol-2-ium;2-phenyl-3H-pyrrolo[2,1-c][1,2,4]triazol-2-ium;2-[4-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-c]imidazol-2-ium
CID 162177431
1-(2H-1-benzofuran-2-id-3-yl)pyrazole-3-carbonitrile;2-(2H-1-benzothiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;5-[2,6-di(propan-2-yl)phenyl]-1-(4-fluoro-2H-thiophen-2-id-3-yl)pyrazole-3-carbonitrile;2-(3H-furo[2,3-c]pyrazol-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;pentakis(iridium);2-(2H-thiophen-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile
CID 158080350
2-(2H-1-benzofuran-2-id-3-yl)-1-methyl-4-(3-methylphenyl)imidazole;1-[1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]benzimidazole;3-(3,5-dimethylpyrazol-1-yl)-1-(2-methylphenyl)-2H-indol-2-ide;4-(3,4-dimethylthiophen-2-yl)-1-phenyl-2-phenylimidazole;4-(2,4-dimethylthiophen-3-yl)-2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;pentakis(iridium);3-(2-methylphenyl)-1-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)pyrazole
CID 158339125
2-(2,4-difluorobenzene-6-id-1-yl)-4-ethenoxypyridine;1-(9,9-dimethyl-7-prop-2-enyl-3H-fluoren-3-id-2-yl)pyrazole;1-(7-ethenylsulfanyl-9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methyl-2H-imidazol-2-ide;heptakis(iridium);1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;1-methyl-2-phenylimidazole;2-[4-(2-methylprop-2-enoxy)benzene-6-id-1-yl]-1-(2,4,6-trimethylphenyl)imidazole;1-methyl-2-(4-prop-2-enylbenzene-6-id-1-yl)imidazole;1-methyl-3-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]-2H-benzimidazol-2-ide;4-phenyl-1-(4-prop-2-enylbenzene-6-id-1-yl)pyrazole;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 161815090

Frequently Asked Questions

What is the IUPAC name of 2-(2H-1-benzothiophen-2-id-3-yl)-4-fluoro-1-(2,4,6-trimethylphenyl)imidazole;2-(2H-1-benzothiophen-2-id-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole;3-indazol-2-id-3-yl-2H-benzimidazol-2-ide-1-carbonitrile;pentakis(iridium);3-(1-methyl-2H-indol-2-id-3-yl)-2H-imidazol-2-ide-1-carbonitrile;3-(4,5,6,7-tetrafluoro-2H-1-benzofuran-2-id-3-yl)-2H-benzimidazol-2-ide-1-carbonitrile?
The IUPAC name of 2-(2H-1-benzothiophen-2-id-3-yl)-4-fluoro-1-(2,4,6-trimethylphenyl)imidazole;2-(2H-1-benzothiophen-2-id-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole;3-indazol-2-id-3-yl-2H-benzimidazol-2-ide-1-carbonitrile;pentakis(iridium);3-(1-methyl-2H-indol-2-id-3-yl)-2H-imidazol-2-ide-1-carbonitrile;3-(4,5,6,7-tetrafluoro-2H-1-benzofuran-2-id-3-yl)-2H-benzimidazol-2-ide-1-carbonitrile (CID 158306562) is 2-(2H-1-benzothiophen-2-id-3-yl)-4-fluoro-1-(2,4,6-trimethylphenyl)imidazole;2-(2H-1-benzothiophen-2-id-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole;3-indazol-2-id-3-yl-2H-benzimidazol-2-ide-1-carbonitrile;pentakis(iridium);3-(1-methyl-2H-indol-2-id-3-yl)-2H-imidazol-2-ide-1-carbonitrile;3-(4,5,6,7-tetrafluoro-2H-1-benzofuran-2-id-3-yl)-2H-benzimidazol-2-ide-1-carbonitrile.
What is the SMILES notation for 2-(2H-1-benzothiophen-2-id-3-yl)-4-fluoro-1-(2,4,6-trimethylphenyl)imidazole;2-(2H-1-benzothiophen-2-id-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole;3-indazol-2-id-3-yl-2H-benzimidazol-2-ide-1-carbonitrile;pentakis(iridium);3-(1-methyl-2H-indol-2-id-3-yl)-2H-imidazol-2-ide-1-carbonitrile;3-(4,5,6,7-tetrafluoro-2H-1-benzofuran-2-id-3-yl)-2H-benzimidazol-2-ide-1-carbonitrile?
The canonical SMILES for 2-(2H-1-benzothiophen-2-id-3-yl)-4-fluoro-1-(2,4,6-trimethylphenyl)imidazole;2-(2H-1-benzothiophen-2-id-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole;3-indazol-2-id-3-yl-2H-benzimidazol-2-ide-1-carbonitrile;pentakis(iridium);3-(1-methyl-2H-indol-2-id-3-yl)-2H-imidazol-2-ide-1-carbonitrile;3-(4,5,6,7-tetrafluoro-2H-1-benzofuran-2-id-3-yl)-2H-benzimidazol-2-ide-1-carbonitrile is Cc1cc(C)c(-n2cc(C(F)(F)F)nc2-c2[c-]sc3ccccc23)c(C)c1.Cc1cc(C)c(-n2cc(F)nc2-c2[c-]sc3ccccc23)c(C)c1.Cn1[c-]c(N2C=CN(C#N)[CH-]2)c2ccccc21.N#CN1[CH-]N(c2[c-]oc3c(F)c(F)c(F)c(F)c23)c2ccccc21.N#CN1[CH-]N(c2[n-]nc3ccccc23)c2ccccc21.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 2-(2H-1-benzothiophen-2-id-3-yl)-4-fluoro-1-(2,4,6-trimethylphenyl)imidazole;2-(2H-1-benzothiophen-2-id-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole;3-indazol-2-id-3-yl-2H-benzimidazol-2-ide-1-carbonitrile;pentakis(iridium);3-(1-methyl-2H-indol-2-id-3-yl)-2H-imidazol-2-ide-1-carbonitrile;3-(4,5,6,7-tetrafluoro-2H-1-benzofuran-2-id-3-yl)-2H-benzimidazol-2-ide-1-carbonitrile?
The InChIKey is PFHXCFPPILMJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N2S.C20H16FN2S.C16H5F4N3O.C15H9N5.C13H10N4.5Ir/c1-12-8-13(2)19(14(3)9-12)26-10-18(21(22,23)24)25-20(26)16-11-27-17-7-5-4-6-15(16)17;1-12-8-13(2)19(14(3)9-12)23-10-18(21)22-20(23)16-11-24-17-7-5-4-6-15(16)17;17-12-11-10(5-24-16(11)15(20)14(19)13(12)18)23-7-22(6-21)8-3-1-2-4-9(8)23;16-9-19-10-20(14-8-4-3-7-13(14)19)15-11-5-1-2-6-12(11)17-18-15;1-15-8-13(11-4-2-3-5-12(11)15)17-7-6-16(9-14)10-17;;;;;/h4-10H,1-3H3;4-10H,1-3H3;1-4,7H;1-8,10H;2-7,10H,1H3;;;;;/q2*-1;3*-2;;;;;.
What are the key properties of 2-(2H-1-benzothiophen-2-id-3-yl)-4-fluoro-1-(2,4,6-trimethylphenyl)imidazole;2-(2H-1-benzothiophen-2-id-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole;3-indazol-2-id-3-yl-2H-benzimidazol-2-ide-1-carbonitrile;pentakis(iridium);3-(1-methyl-2H-indol-2-id-3-yl)-2H-imidazol-2-ide-1-carbonitrile;3-(4,5,6,7-tetrafluoro-2H-1-benzofuran-2-id-3-yl)-2H-benzimidazol-2-ide-1-carbonitrile?
2-(2H-1-benzothiophen-2-id-3-yl)-4-fluoro-1-(2,4,6-trimethylphenyl)imidazole;2-(2H-1-benzothiophen-2-id-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole;3-indazol-2-id-3-yl-2H-benzimidazol-2-ide-1-carbonitrile;pentakis(iridium);3-(1-methyl-2H-indol-2-id-3-yl)-2H-imidazol-2-ide-1-carbonitrile;3-(4,5,6,7-tetrafluoro-2H-1-benzofuran-2-id-3-yl)-2H-benzimidazol-2-ide-1-carbonitrile has a molecular weight of 2494.70 g/mol, XLogP of 21.37, 7 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-1-benzothiophen-2-id-3-yl)-4-fluoro-1-(2,4,6-trimethylphenyl)imidazole;2-(2H-1-benzothiophen-2-id-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole;3-indazol-2-id-3-yl-2H-benzimidazol-2-ide-1-carbonitrile;pentakis(iridium);3-(1-methyl-2H-indol-2-id-3-yl)-2H-imidazol-2-ide-1-carbonitrile;3-(4,5,6,7-tetrafluoro-2H-1-benzofuran-2-id-3-yl)-2H-benzimidazol-2-ide-1-carbonitrile is sourced from PubChem (CID 158306562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).