octakis(iridium);3-methyl-1-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-ide;1-methyl-3-phenyl-5-(4-phenylphenyl)pyrazole;1-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;3-phenyl-5-(4-phenylphenyl)-1,2,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-oxazol-2-ide;3-phenyl-5-(4-phenylphenyl)-1,2,4-thiadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-thiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-thiazol-2-ide

C168H121Ir8N14O2S3-11 — CID 159544600

IUPACoctakis(iridium);3-methyl-1-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-ide;1-methyl-3-phenyl-5-(4-phenylphenyl)pyrazole;1-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;3-phenyl-5-(4-phenylphenyl)-1,2,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-oxazol-2-ide;3-phenyl-5-(4-phenylphenyl)-1,2,4-thiadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-thiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-thiazol-2-ide
SMILESCN1[CH-]N(c2[c-]cccc2)C=C1c1ccc(-c2ccccc2)cc1.Cn1nc(-c2[c-]cccc2)cc1-c1ccc(-c2ccccc2)cc1.Cn1nc(-c2[c-]cccc2)nc1-c1ccc(-c2ccccc2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccc(-c3ccccc3)cc2)sn1.[c-]1ccccc1-c1noc(-c2ccc(-c3ccccc3)cc2)n1.[c-]1ccccc1-c1nsc(-c2ccc(-c3ccccc3)cc2)n1.[c-]1ccccc1N1C=C(c2ccc(-c3ccccc3)cc2)O[CH-]1.[c-]1ccccc1N1C=C(c2ccc(-c3ccccc3)cc2)S[CH-]1
InChIInChI=1S/C22H18N2.C22H17N2.C21H16N3.C21H15NO.C21H15NS.C21H14NS.C20H13N2O.C20H13N2S.8Ir/c1-23-17-24(21-10-6-3-7-11-21)16-22(23)20-14-12-19(13-15-20)18-8-4-2-5-9-18;1-24-22(16-21(23-24)19-10-6-3-7-11-19)20-14-12-18(13-15-20)17-8-4-2-5-9-17;1-24-21(22-20(23-24)18-10-6-3-7-11-18)19-14-12-17(13-15-19)16-8-4-2-5-9-16;2*1-3-7-17(8-4-1)18-11-13-19(14-12-18)21-15-22(16-23-21)20-9-5-2-6-10-20;1-3-7-16(8-4-1)17-11-13-19(14-12-17)21-15-20(22-23-21)18-9-5-2-6-10-18;2*1-3-7-15(8-4-1)16-11-13-18(14-12-16)20-21-19(22-23-20)17-9-5-2-6-10-17;;;;;;;;/h2-10,12-17H,1H3;2-10,12-16H,1H3;2-10,12-15H,1H3;2*1-9,11-16H;1-9,11-15H;2*1-9,11-14H;;;;;;;;/q-2;2*-1;2*-2;3*-1;;;;;;;;
InChIKeyNEANMYPDEFBHOL-UHFFFAOYSA-N
MW4001.85 g/mol
LogP41.93
Rot. Bonds24

About octakis(iridium);3-methyl-1-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-ide;1-methyl-3-phenyl-5-(4-phenylphenyl)pyrazole;1-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;3-phenyl-5-(4-phenylphenyl)-1,2,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-oxazol-2-ide;3-phenyl-5-(4-phenylphenyl)-1,2,4-thiadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-thiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-thiazol-2-ide

octakis(iridium);3-methyl-1-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-ide;1-methyl-3-phenyl-5-(4-phenylphenyl)pyrazole;1-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;3-phenyl-5-(4-phenylphenyl)-1,2,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-oxazol-2-ide;3-phenyl-5-(4-phenylphenyl)-1,2,4-thiadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-thiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-thiazol-2-ide (PubChem CID 159544600) has the molecular formula C168H121Ir8N14O2S3-11 and a molecular weight of 4001.85 g/mol. Its IUPAC name is octakis(iridium);3-methyl-1-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-ide;1-methyl-3-phenyl-5-(4-phenylphenyl)pyrazole;1-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;3-phenyl-5-(4-phenylphenyl)-1,2,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-oxazol-2-ide;3-phenyl-5-(4-phenylphenyl)-1,2,4-thiadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-thiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-thiazol-2-ide.

Molecular Properties

Compound Nameoctakis(iridium);3-methyl-1-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-ide;1-methyl-3-phenyl-5-(4-phenylphenyl)pyrazole;1-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;3-phenyl-5-(4-phenylphenyl)-1,2,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-oxazol-2-ide;3-phenyl-5-(4-phenylphenyl)-1,2,4-thiadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-thiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-thiazol-2-ide
PubChem CID159544600
Molecular FormulaC168H121Ir8N14O2S3-11
Molecular Weight4001.85 g/mol
Exact Mass4005.61
IUPAC Nameoctakis(iridium);3-methyl-1-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-ide;1-methyl-3-phenyl-5-(4-phenylphenyl)pyrazole;1-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;3-phenyl-5-(4-phenylphenyl)-1,2,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-oxazol-2-ide;3-phenyl-5-(4-phenylphenyl)-1,2,4-thiadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-thiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-thiazol-2-ide
SMILESCN1[CH-]N(c2[c-]cccc2)C=C1c1ccc(-c2ccccc2)cc1.Cn1nc(-c2[c-]cccc2)cc1-c1ccc(-c2ccccc2)cc1.Cn1nc(-c2[c-]cccc2)nc1-c1ccc(-c2ccccc2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccc(-c3ccccc3)cc2)sn1.[c-]1ccccc1-c1noc(-c2ccc(-c3ccccc3)cc2)n1.[c-]1ccccc1-c1nsc(-c2ccc(-c3ccccc3)cc2)n1.[c-]1ccccc1N1C=C(c2ccc(-c3ccccc3)cc2)O[CH-]1.[c-]1ccccc1N1C=C(c2ccc(-c3ccccc3)cc2)S[CH-]1
InChIInChI=1S/C22H18N2.C22H17N2.C21H16N3.C21H15NO.C21H15NS.C21H14NS.C20H13N2O.C20H13N2S.8Ir/c1-23-17-24(21-10-6-3-7-11-21)16-22(23)20-14-12-19(13-15-20)18-8-4-2-5-9-18;1-24-22(16-21(23-24)19-10-6-3-7-11-19)20-14-12-18(13-15-20)17-8-4-2-5-9-17;1-24-21(22-20(23-24)18-10-6-3-7-11-18)19-14-12-17(13-15-19)16-8-4-2-5-9-16;2*1-3-7-17(8-4-1)18-11-13-19(14-12-18)21-15-22(16-23-21)20-9-5-2-6-10-20;1-3-7-16(8-4-1)17-11-13-19(14-12-17)21-15-20(22-23-21)18-9-5-2-6-10-18;2*1-3-7-15(8-4-1)16-11-13-18(14-12-16)20-21-19(22-23-20)17-9-5-2-6-10-17;;;;;;;;/h2-10,12-17H,1H3;2-10,12-16H,1H3;2-10,12-15H,1H3;2*1-9,11-16H;1-9,11-15H;2*1-9,11-14H;;;;;;;;/q-2;2*-1;2*-2;3*-1;;;;;;;;
InChIKeyNEANMYPDEFBHOL-UHFFFAOYSA-N
XLogP41.93
TPSA148.31 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004001.85
LogP ≤ 541.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze octakis(iridium);3-methyl-1-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-ide;1-methyl-3-phenyl-5-(4-phenylphenyl)pyrazole;1-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;3-phenyl-5-(4-phenylphenyl)-1,2,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-oxazol-2-ide;3-phenyl-5-(4-phenylphenyl)-1,2,4-thiadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-thiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-thiazol-2-ide with MolForge

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Related Compounds

3-methyl-1-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-ide;1-methyl-3-phenyl-5-(4-phenylphenyl)pyrazole;1-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;3-phenyl-5-(4-phenylphenyl)-1,2,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-oxazol-2-ide;3-phenyl-5-(4-phenylphenyl)-1,2,4-thiadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-thiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-thiazol-2-ide;pentakis(rhodium);tris(rhodium(2+))
CID 158257475
4-(2,6-dimethyl-4-phenylphenyl)-3-methyl-1-phenyl-2H-imidazol-2-ide;5-(2,6-dimethyl-4-phenylphenyl)-1-methyl-3-phenylpyrazole;5-(2,6-dimethyl-4-phenylphenyl)-1-methyl-3-phenyl-1,2,4-triazole;5-(2,6-dimethyl-4-phenylphenyl)-3-phenyl-1,2,4-oxadiazole;5-(2,6-dimethyl-4-phenylphenyl)-3-phenyl-2H-1,3-oxazol-2-ide;5-(2,6-dimethyl-4-phenylphenyl)-3-phenyl-1,2,4-thiadiazole;5-(2,6-dimethyl-4-phenylphenyl)-3-phenyl-1,2-thiazole;5-(2,6-dimethyl-4-phenylphenyl)-3-phenyl-2H-1,3-thiazol-2-ide;pentakis(rhodium);tris(rhodium(2+))
CID 158744894
4-(2,6-dimethyl-4-phenylphenyl)-3-methyl-1-phenyl-2H-imidazol-2-ide;5-(2,6-dimethyl-4-phenylphenyl)-1-methyl-3-phenylpyrazole;5-(2,6-dimethyl-4-phenylphenyl)-3-phenyl-1,2,4-oxadiazole;5-(2,6-dimethyl-4-phenylphenyl)-3-phenyl-1,2-oxazole;5-(2,6-dimethyl-4-phenylphenyl)-3-phenyl-2H-1,3-oxazol-2-ide;5-(2,6-dimethyl-4-phenylphenyl)-3-phenyl-1,2,4-thiadiazole;5-(2,6-dimethyl-4-phenylphenyl)-3-phenyl-1,2-thiazole;5-(2,6-dimethyl-4-phenylphenyl)-3-phenyl-2H-1,3-thiazol-2-ide;octakis(iridium)
CID 159395387
tetrakis(iridium);1-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;3-phenyl-5-(4-phenylphenyl)-1,2,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-1,2,4-thiadiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-thiazol-2-ide
CID 160258086

Frequently Asked Questions

What is the IUPAC name of octakis(iridium);3-methyl-1-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-ide;1-methyl-3-phenyl-5-(4-phenylphenyl)pyrazole;1-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;3-phenyl-5-(4-phenylphenyl)-1,2,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-oxazol-2-ide;3-phenyl-5-(4-phenylphenyl)-1,2,4-thiadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-thiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-thiazol-2-ide?
The IUPAC name of octakis(iridium);3-methyl-1-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-ide;1-methyl-3-phenyl-5-(4-phenylphenyl)pyrazole;1-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;3-phenyl-5-(4-phenylphenyl)-1,2,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-oxazol-2-ide;3-phenyl-5-(4-phenylphenyl)-1,2,4-thiadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-thiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-thiazol-2-ide (CID 159544600) is octakis(iridium);3-methyl-1-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-ide;1-methyl-3-phenyl-5-(4-phenylphenyl)pyrazole;1-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;3-phenyl-5-(4-phenylphenyl)-1,2,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-oxazol-2-ide;3-phenyl-5-(4-phenylphenyl)-1,2,4-thiadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-thiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-thiazol-2-ide.
What is the SMILES notation for octakis(iridium);3-methyl-1-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-ide;1-methyl-3-phenyl-5-(4-phenylphenyl)pyrazole;1-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;3-phenyl-5-(4-phenylphenyl)-1,2,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-oxazol-2-ide;3-phenyl-5-(4-phenylphenyl)-1,2,4-thiadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-thiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-thiazol-2-ide?
The canonical SMILES for octakis(iridium);3-methyl-1-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-ide;1-methyl-3-phenyl-5-(4-phenylphenyl)pyrazole;1-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;3-phenyl-5-(4-phenylphenyl)-1,2,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-oxazol-2-ide;3-phenyl-5-(4-phenylphenyl)-1,2,4-thiadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-thiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-thiazol-2-ide is CN1[CH-]N(c2[c-]cccc2)C=C1c1ccc(-c2ccccc2)cc1.Cn1nc(-c2[c-]cccc2)cc1-c1ccc(-c2ccccc2)cc1.Cn1nc(-c2[c-]cccc2)nc1-c1ccc(-c2ccccc2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccc(-c3ccccc3)cc2)sn1.[c-]1ccccc1-c1noc(-c2ccc(-c3ccccc3)cc2)n1.[c-]1ccccc1-c1nsc(-c2ccc(-c3ccccc3)cc2)n1.[c-]1ccccc1N1C=C(c2ccc(-c3ccccc3)cc2)O[CH-]1.[c-]1ccccc1N1C=C(c2ccc(-c3ccccc3)cc2)S[CH-]1.
What is the InChIKey of octakis(iridium);3-methyl-1-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-ide;1-methyl-3-phenyl-5-(4-phenylphenyl)pyrazole;1-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;3-phenyl-5-(4-phenylphenyl)-1,2,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-oxazol-2-ide;3-phenyl-5-(4-phenylphenyl)-1,2,4-thiadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-thiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-thiazol-2-ide?
The InChIKey is NEANMYPDEFBHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2.C22H17N2.C21H16N3.C21H15NO.C21H15NS.C21H14NS.C20H13N2O.C20H13N2S.8Ir/c1-23-17-24(21-10-6-3-7-11-21)16-22(23)20-14-12-19(13-15-20)18-8-4-2-5-9-18;1-24-22(16-21(23-24)19-10-6-3-7-11-19)20-14-12-18(13-15-20)17-8-4-2-5-9-17;1-24-21(22-20(23-24)18-10-6-3-7-11-18)19-14-12-17(13-15-19)16-8-4-2-5-9-16;2*1-3-7-17(8-4-1)18-11-13-19(14-12-18)21-15-22(16-23-21)20-9-5-2-6-10-20;1-3-7-16(8-4-1)17-11-13-19(14-12-17)21-15-20(22-23-21)18-9-5-2-6-10-18;2*1-3-7-15(8-4-1)16-11-13-18(14-12-16)20-21-19(22-23-20)17-9-5-2-6-10-17;;;;;;;;/h2-10,12-17H,1H3;2-10,12-16H,1H3;2-10,12-15H,1H3;2*1-9,11-16H;1-9,11-15H;2*1-9,11-14H;;;;;;;;/q-2;2*-1;2*-2;3*-1;;;;;;;;.
What are the key properties of octakis(iridium);3-methyl-1-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-ide;1-methyl-3-phenyl-5-(4-phenylphenyl)pyrazole;1-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;3-phenyl-5-(4-phenylphenyl)-1,2,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-oxazol-2-ide;3-phenyl-5-(4-phenylphenyl)-1,2,4-thiadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-thiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-thiazol-2-ide?
octakis(iridium);3-methyl-1-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-ide;1-methyl-3-phenyl-5-(4-phenylphenyl)pyrazole;1-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;3-phenyl-5-(4-phenylphenyl)-1,2,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-oxazol-2-ide;3-phenyl-5-(4-phenylphenyl)-1,2,4-thiadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-thiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-thiazol-2-ide has a molecular weight of 4001.85 g/mol, XLogP of 41.93, 24 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(iridium);3-methyl-1-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-ide;1-methyl-3-phenyl-5-(4-phenylphenyl)pyrazole;1-methyl-3-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;3-phenyl-5-(4-phenylphenyl)-1,2,4-oxadiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-oxazol-2-ide;3-phenyl-5-(4-phenylphenyl)-1,2,4-thiadiazole;3-phenyl-5-(4-phenylphenyl)-1,2-thiazole;3-phenyl-5-(4-phenylphenyl)-2H-1,3-thiazol-2-ide is sourced from PubChem (CID 159544600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).