1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(3H-dibenzothiophen-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1,1,1,5,5,5-hexafluoropentane-2,4-diol;pentakis(iridium);iridium(3+);4-methoxypyridine-2-carboxylic acid;tetrakis(1-methyl-3-phenyl-2H-imidazol-2-ide);1-phenylpyrazole;pyridine-2-carboxylic acid

C99H89F6Ir6N16O8S-10 — CID 158957661

IUPAC1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(3H-dibenzothiophen-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1,1,1,5,5,5-hexafluoropentane-2,4-diol;pentakis(iridium);iridium(3+);4-methoxypyridine-2-carboxylic acid;tetrakis(1-methyl-3-phenyl-2H-imidazol-2-ide);1-phenylpyrazole;pyridine-2-carboxylic acid
SMILESCN1C=CN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.CN1C=CN(c2[c-]ccc3c2sc2ccccc23)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.COc1ccnc(C(=O)O)c1.O=C(O)c1ccccn1.OC(CC(O)C(F)(F)F)C(F)(F)F.[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-n1cccn1
InChIInChI=1S/C16H12N2O.C16H12N2S.4C10H10N2.C9H7N2.C7H7NO3.C6H5NO2.C5H6F6O2.6Ir/c2*1-17-9-10-18(11-17)14-7-4-6-13-12-5-2-3-8-15(12)19-16(13)14;4*1-11-7-8-12(9-11)10-5-3-2-4-6-10;1-2-5-9(6-3-1)11-8-4-7-10-11;1-11-5-2-3-8-6(4-5)7(9)10;8-6(9)5-3-1-2-4-7-5;6-4(7,8)2(12)1-3(13)5(9,10)11;;;;;;/h2*2-6,8-11H,1H3;4*2-5,7-9H,1H3;1-5,7-8H;2-4H,1H3,(H,9,10);1-4H,(H,8,9);2-3,12-13H,1H2;;;;;;/q6*-2;-1;;;;;;;;;+3
InChIKeyXPLJEPBFGHDGEG-UHFFFAOYSA-N
MW2930.26 g/mol
LogP19.69
Rot. Bonds12

About 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(3H-dibenzothiophen-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1,1,1,5,5,5-hexafluoropentane-2,4-diol;pentakis(iridium);iridium(3+);4-methoxypyridine-2-carboxylic acid;tetrakis(1-methyl-3-phenyl-2H-imidazol-2-ide);1-phenylpyrazole;pyridine-2-carboxylic acid

1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(3H-dibenzothiophen-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1,1,1,5,5,5-hexafluoropentane-2,4-diol;pentakis(iridium);iridium(3+);4-methoxypyridine-2-carboxylic acid;tetrakis(1-methyl-3-phenyl-2H-imidazol-2-ide);1-phenylpyrazole;pyridine-2-carboxylic acid (PubChem CID 158957661) has the molecular formula C99H89F6Ir6N16O8S-10 and a molecular weight of 2930.26 g/mol. Its IUPAC name is 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(3H-dibenzothiophen-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1,1,1,5,5,5-hexafluoropentane-2,4-diol;pentakis(iridium);iridium(3+);4-methoxypyridine-2-carboxylic acid;tetrakis(1-methyl-3-phenyl-2H-imidazol-2-ide);1-phenylpyrazole;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(3H-dibenzothiophen-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1,1,1,5,5,5-hexafluoropentane-2,4-diol;pentakis(iridium);iridium(3+);4-methoxypyridine-2-carboxylic acid;tetrakis(1-methyl-3-phenyl-2H-imidazol-2-ide);1-phenylpyrazole;pyridine-2-carboxylic acid
PubChem CID158957661
Molecular FormulaC99H89F6Ir6N16O8S-10
Molecular Weight2930.26 g/mol
Exact Mass2933.45
IUPAC Name1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(3H-dibenzothiophen-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1,1,1,5,5,5-hexafluoropentane-2,4-diol;pentakis(iridium);iridium(3+);4-methoxypyridine-2-carboxylic acid;tetrakis(1-methyl-3-phenyl-2H-imidazol-2-ide);1-phenylpyrazole;pyridine-2-carboxylic acid
SMILESCN1C=CN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.CN1C=CN(c2[c-]ccc3c2sc2ccccc23)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.COc1ccnc(C(=O)O)c1.O=C(O)c1ccccn1.OC(CC(O)C(F)(F)F)C(F)(F)F.[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-n1cccn1
InChIInChI=1S/C16H12N2O.C16H12N2S.4C10H10N2.C9H7N2.C7H7NO3.C6H5NO2.C5H6F6O2.6Ir/c2*1-17-9-10-18(11-17)14-7-4-6-13-12-5-2-3-8-15(12)19-16(13)14;4*1-11-7-8-12(9-11)10-5-3-2-4-6-10;1-2-5-9(6-3-1)11-8-4-7-10-11;1-11-5-2-3-8-6(4-5)7(9)10;8-6(9)5-3-1-2-4-7-5;6-4(7,8)2(12)1-3(13)5(9,10)11;;;;;;/h2*2-6,8-11H,1H3;4*2-5,7-9H,1H3;1-5,7-8H;2-4H,1H3,(H,9,10);1-4H,(H,8,9);2-3,12-13H,1H2;;;;;;/q6*-2;-1;;;;;;;;;+3
InChIKeyXPLJEPBFGHDGEG-UHFFFAOYSA-N
XLogP19.69
TPSA219.91 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002930.26
LogP ≤ 519.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(3H-dibenzothiophen-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1,1,1,5,5,5-hexafluoropentane-2,4-diol;pentakis(iridium);iridium(3+);4-methoxypyridine-2-carboxylic acid;tetrakis(1-methyl-3-phenyl-2H-imidazol-2-ide);1-phenylpyrazole;pyridine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[6-[2-[1-(3H-dibenzofuran-3-id-4-yl)pyrazol-3-yl]propan-2-yl]-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;3-[6-[2-[1-(3H-dibenzothiophen-3-id-4-yl)pyrazol-3-yl]propan-2-yl]-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;3-[3-[2-[6-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2-pyridinyl]propan-2-yl]pyrazol-1-yl]benzene-4-ide-1-carbonitrile;2,6-dimethoxy-3-[6-[2-(1-phenylpyrazol-3-yl)butan-2-yl]-2-pyridinyl]-4H-pyridin-4-ide;3-[6-[diphenyl-[1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazol-3-yl]methyl]-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;pentakis(platinum(2+))
CID 157960863
1-[4-(benzenesulfonyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-2-ide;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1,1,1,5,5,5-hexafluoropentane-2,4-diol;pentakis(iridium);iridium(3+);methane;4-methoxypyridine-2-carboxylic acid;tetrakis(1-methyl-3-phenyl-2H-imidazol-2-ide);1-phenylpyrazole;pyridine-2-carboxylic acid
CID 161551559
4-dibenzofuran-3-yl-1-phenylpyrazole;4-dibenzothiophen-3-yl-1-phenylpyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;1,4-dimethyl-3-phenyl-5-(4-phenylphenyl)-2H-imidazol-2-ide;bis(iridium);bis(iridium(3+));2-(4-methylbenzene-6-id-1-yl)pyridine;3-methyl-1-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-ide;bis(2-phenylpyridine)
CID 161114078

Frequently Asked Questions

What is the IUPAC name of 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(3H-dibenzothiophen-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1,1,1,5,5,5-hexafluoropentane-2,4-diol;pentakis(iridium);iridium(3+);4-methoxypyridine-2-carboxylic acid;tetrakis(1-methyl-3-phenyl-2H-imidazol-2-ide);1-phenylpyrazole;pyridine-2-carboxylic acid?
The IUPAC name of 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(3H-dibenzothiophen-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1,1,1,5,5,5-hexafluoropentane-2,4-diol;pentakis(iridium);iridium(3+);4-methoxypyridine-2-carboxylic acid;tetrakis(1-methyl-3-phenyl-2H-imidazol-2-ide);1-phenylpyrazole;pyridine-2-carboxylic acid (CID 158957661) is 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(3H-dibenzothiophen-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1,1,1,5,5,5-hexafluoropentane-2,4-diol;pentakis(iridium);iridium(3+);4-methoxypyridine-2-carboxylic acid;tetrakis(1-methyl-3-phenyl-2H-imidazol-2-ide);1-phenylpyrazole;pyridine-2-carboxylic acid.
What is the SMILES notation for 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(3H-dibenzothiophen-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1,1,1,5,5,5-hexafluoropentane-2,4-diol;pentakis(iridium);iridium(3+);4-methoxypyridine-2-carboxylic acid;tetrakis(1-methyl-3-phenyl-2H-imidazol-2-ide);1-phenylpyrazole;pyridine-2-carboxylic acid?
The canonical SMILES for 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(3H-dibenzothiophen-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1,1,1,5,5,5-hexafluoropentane-2,4-diol;pentakis(iridium);iridium(3+);4-methoxypyridine-2-carboxylic acid;tetrakis(1-methyl-3-phenyl-2H-imidazol-2-ide);1-phenylpyrazole;pyridine-2-carboxylic acid is CN1C=CN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.CN1C=CN(c2[c-]ccc3c2sc2ccccc23)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.COc1ccnc(C(=O)O)c1.O=C(O)c1ccccn1.OC(CC(O)C(F)(F)F)C(F)(F)F.[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-n1cccn1.
What is the InChIKey of 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(3H-dibenzothiophen-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1,1,1,5,5,5-hexafluoropentane-2,4-diol;pentakis(iridium);iridium(3+);4-methoxypyridine-2-carboxylic acid;tetrakis(1-methyl-3-phenyl-2H-imidazol-2-ide);1-phenylpyrazole;pyridine-2-carboxylic acid?
The InChIKey is XPLJEPBFGHDGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O.C16H12N2S.4C10H10N2.C9H7N2.C7H7NO3.C6H5NO2.C5H6F6O2.6Ir/c2*1-17-9-10-18(11-17)14-7-4-6-13-12-5-2-3-8-15(12)19-16(13)14;4*1-11-7-8-12(9-11)10-5-3-2-4-6-10;1-2-5-9(6-3-1)11-8-4-7-10-11;1-11-5-2-3-8-6(4-5)7(9)10;8-6(9)5-3-1-2-4-7-5;6-4(7,8)2(12)1-3(13)5(9,10)11;;;;;;/h2*2-6,8-11H,1H3;4*2-5,7-9H,1H3;1-5,7-8H;2-4H,1H3,(H,9,10);1-4H,(H,8,9);2-3,12-13H,1H2;;;;;;/q6*-2;-1;;;;;;;;;+3.
What are the key properties of 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(3H-dibenzothiophen-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1,1,1,5,5,5-hexafluoropentane-2,4-diol;pentakis(iridium);iridium(3+);4-methoxypyridine-2-carboxylic acid;tetrakis(1-methyl-3-phenyl-2H-imidazol-2-ide);1-phenylpyrazole;pyridine-2-carboxylic acid?
1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(3H-dibenzothiophen-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1,1,1,5,5,5-hexafluoropentane-2,4-diol;pentakis(iridium);iridium(3+);4-methoxypyridine-2-carboxylic acid;tetrakis(1-methyl-3-phenyl-2H-imidazol-2-ide);1-phenylpyrazole;pyridine-2-carboxylic acid has a molecular weight of 2930.26 g/mol, XLogP of 19.69, 12 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(3H-dibenzothiophen-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1,1,1,5,5,5-hexafluoropentane-2,4-diol;pentakis(iridium);iridium(3+);4-methoxypyridine-2-carboxylic acid;tetrakis(1-methyl-3-phenyl-2H-imidazol-2-ide);1-phenylpyrazole;pyridine-2-carboxylic acid is sourced from PubChem (CID 158957661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).