4-[1-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(1-methylimidazol-2-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(1-phenylimidazol-2-yl)-5H-benzimidazol-5-ide;4-[1-(2-methylpropyl)imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide

C91H73Ir5N16O3S-5 — CID 159249819

About 4-[1-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(1-methylimidazol-2-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(1-phenylimidazol-2-yl)-5H-benzimidazol-5-ide;4-[1-(2-methylpropyl)imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide

4-[1-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(1-methylimidazol-2-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(1-phenylimidazol-2-yl)-5H-benzimidazol-5-ide;4-[1-(2-methylpropyl)imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide (PubChem CID 159249819) has the molecular formula C91H73Ir5N16O3S-5 and a molecular weight of 2431.85 g/mol. Its IUPAC name is 4-[1-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(1-methylimidazol-2-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(1-phenylimidazol-2-yl)-5H-benzimidazol-5-ide;4-[1-(2-methylpropyl)imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide.

Molecular Properties

• Compound Name: 4-[1-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(1-methylimidazol-2-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(1-phenylimidazol-2-yl)-5H-benzimidazol-5-ide;4-[1-(2-methylpropyl)imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide
• PubChem CID: 159249819
• Molecular Formula: C91H73Ir5N16O3S-5
• Molecular Weight: 2431.85 g/mol
• Exact Mass: 2434.39
• IUPAC Name: 4-[1-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(1-methylimidazol-2-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(1-phenylimidazol-2-yl)-5H-benzimidazol-5-ide;4-[1-(2-methylpropyl)imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide
• SMILES: CC(C)Cn1ccnc1-c1[c-]ccc2ocnc12.Cc1cccc(C)c1-c1cc(C)c(-n2ccnc2-c2[c-]ccc3ocnc23)c(C)c1.Cc1nc2c(-c3nccn3C)[c-]ccc2o1.Cn1cnc2c(-c3nccn3-c3ccccc3)[c-]ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2scnc2c1-c1nccn1-c1ccccc1-c1ccccc1
• InChI: InChI=1S/C26H22N3O.C22H14N3S.C17H13N4.C14H14N3O.C12H10N3O.5Ir/c1-16-7-5-8-17(2)23(16)20-13-18(3)25(19(4)14-20)29-12-11-27-26(29)21-9-6-10-22-24(21)28-15-30-22;1-2-7-16(8-3-1)17-9-4-5-11-19(17)25-14-13-23-22(25)18-10-6-12-20-21(18)24-15-26-20;1-20-12-19-16-14(8-5-9-15(16)20)17-18-10-11-21(17)13-6-3-2-4-7-13;1-10(2)8-17-7-6-15-14(17)11-4-3-5-12-13(11)16-9-18-12;1-8-14-11-9(4-3-5-10(11)16-8)12-13-6-7-15(12)2;;;;;/h5-8,10-15H,1-4H3;1-9,11-15H;2-7,9-12H,1H3;3,5-7,9-10H,8H2,1-2H3;3,5-7H,1-2H3;;;;;/q5*-1
• InChIKey: PQMJKRKJEMLWMB-UHFFFAOYSA-N
• XLogP: 20.70
• TPSA: 197.90 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2431.85
LogP ≤ 5	20.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(1-methylimidazol-2-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(1-phenylimidazol-2-yl)-5H-benzimidazol-5-ide;4-[1-(2-methylpropyl)imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide?

The IUPAC name of 4-[1-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(1-methylimidazol-2-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(1-phenylimidazol-2-yl)-5H-benzimidazol-5-ide;4-[1-(2-methylpropyl)imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide (CID 159249819) is 4-[1-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(1-methylimidazol-2-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(1-phenylimidazol-2-yl)-5H-benzimidazol-5-ide;4-[1-(2-methylpropyl)imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide.

What is the SMILES notation for 4-[1-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(1-methylimidazol-2-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(1-phenylimidazol-2-yl)-5H-benzimidazol-5-ide;4-[1-(2-methylpropyl)imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide?

The canonical SMILES for 4-[1-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(1-methylimidazol-2-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(1-phenylimidazol-2-yl)-5H-benzimidazol-5-ide;4-[1-(2-methylpropyl)imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide is CC(C)Cn1ccnc1-c1[c-]ccc2ocnc12.Cc1cccc(C)c1-c1cc(C)c(-n2ccnc2-c2[c-]ccc3ocnc23)c(C)c1.Cc1nc2c(-c3nccn3C)[c-]ccc2o1.Cn1cnc2c(-c3nccn3-c3ccccc3)[c-]ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2scnc2c1-c1nccn1-c1ccccc1-c1ccccc1.

What is the InChIKey of 4-[1-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(1-methylimidazol-2-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(1-phenylimidazol-2-yl)-5H-benzimidazol-5-ide;4-[1-(2-methylpropyl)imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide?

The InChIKey is PQMJKRKJEMLWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N3O.C22H14N3S.C17H13N4.C14H14N3O.C12H10N3O.5Ir/c1-16-7-5-8-17(2)23(16)20-13-18(3)25(19(4)14-20)29-12-11-27-26(29)21-9-6-10-22-24(21)28-15-30-22;1-2-7-16(8-3-1)17-9-4-5-11-19(17)25-14-13-23-22(25)18-10-6-12-20-21(18)24-15-26-20;1-20-12-19-16-14(8-5-9-15(16)20)17-18-10-11-21(17)13-6-3-2-4-7-13;1-10(2)8-17-7-6-15-14(17)11-4-3-5-12-13(11)16-9-18-12;1-8-14-11-9(4-3-5-10(11)16-8)12-13-6-7-15(12)2;;;;;/h5-8,10-15H,1-4H3;1-9,11-15H;2-7,9-12H,1H3;3,5-7,9-10H,8H2,1-2H3;3,5-7H,1-2H3;;;;;/q5*-1;;;;;.

What are the key properties of 4-[1-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(1-methylimidazol-2-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(1-phenylimidazol-2-yl)-5H-benzimidazol-5-ide;4-[1-(2-methylpropyl)imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide?

4-[1-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(1-methylimidazol-2-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(1-phenylimidazol-2-yl)-5H-benzimidazol-5-ide;4-[1-(2-methylpropyl)imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide has a molecular weight of 2431.85 g/mol, XLogP of 20.70, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(1-methylimidazol-2-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(1-phenylimidazol-2-yl)-5H-benzimidazol-5-ide;4-[1-(2-methylpropyl)imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide is sourced from PubChem (CID 159249819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).