1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;bis(1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide);iridium;bis(iridium(3+));1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-phenylpyrazole;2-phenyl-1,3-thiazole

C110H89Ir3N11OS-4 — CID 157218445

About 1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;bis(1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide);iridium;bis(iridium(3+));1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-phenylpyrazole;2-phenyl-1,3-thiazole

1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;bis(1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide);iridium;bis(iridium(3+));1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-phenylpyrazole;2-phenyl-1,3-thiazole (PubChem CID 157218445) has the molecular formula C110H89Ir3N11OS-4 and a molecular weight of 2189.72 g/mol. Its IUPAC name is 1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;bis(1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide);iridium;bis(iridium(3+));1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-phenylpyrazole;2-phenyl-1,3-thiazole.

Molecular Properties

• Compound Name: 1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;bis(1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide);iridium;bis(iridium(3+));1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-phenylpyrazole;2-phenyl-1,3-thiazole
• PubChem CID: 157218445
• Molecular Formula: C110H89Ir3N11OS-4
• Molecular Weight: 2189.72 g/mol
• Exact Mass: 2190.59
• IUPAC Name: 1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;bis(1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide);iridium;bis(iridium(3+));1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-phenylpyrazole;2-phenyl-1,3-thiazole
• SMILES: CN1C=CN(c2[c-]cc(-c3ccc4c(c3)oc3ccccc34)cc2)[CH-]1.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cc1cc(-c2ccccc2)cc(C)c1-c1c[c-]c(N2[CH-]N(C)c3ccccc32)cc1.Cc1cc(-c2ccccc2)cc(C)c1-c1c[c-]c(N2[CH-]N(C)c3ccccc32)cc1.[Ir+3].[Ir+3].[Ir].[c-]1ccccc1-c1nccs1.[c-]1ccccc1-n1cccn1
• InChI: InChI=1S/2C28H24N2.C22H16N2O.C14H12N2.C9H7N2.C9H6NS.3Ir/c2*1-20-17-24(22-9-5-4-6-10-22)18-21(2)28(20)23-13-15-25(16-14-23)30-19-29(3)26-11-7-8-12-27(26)30;1-23-12-13-24(15-23)18-9-6-16(7-10-18)17-8-11-20-19-4-2-3-5-21(19)25-22(20)14-17;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-2-5-9(6-3-1)11-8-4-7-10-11;1-2-4-8(5-3-1)9-10-6-7-11-9;;;/h2*4-15,17-19H,1-3H3;2-9,11-15H,1H3;2-7,9-11H,1H3;1-5,7-8H;1-4,6-7H;;;/q4*-2;2*-1;;2*+3
• InChIKey: MWMDJAARJWMSAO-UHFFFAOYSA-N
• XLogP: 27.15
• TPSA: 69.77 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2189.72
LogP ≤ 5	27.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;bis(1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide);iridium;bis(iridium(3+));1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-phenylpyrazole;2-phenyl-1,3-thiazole?

The IUPAC name of 1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;bis(1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide);iridium;bis(iridium(3+));1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-phenylpyrazole;2-phenyl-1,3-thiazole (CID 157218445) is 1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;bis(1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide);iridium;bis(iridium(3+));1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-phenylpyrazole;2-phenyl-1,3-thiazole.

What is the SMILES notation for 1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;bis(1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide);iridium;bis(iridium(3+));1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-phenylpyrazole;2-phenyl-1,3-thiazole?

The canonical SMILES for 1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;bis(1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide);iridium;bis(iridium(3+));1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-phenylpyrazole;2-phenyl-1,3-thiazole is CN1C=CN(c2[c-]cc(-c3ccc4c(c3)oc3ccccc34)cc2)[CH-]1.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cc1cc(-c2ccccc2)cc(C)c1-c1c[c-]c(N2[CH-]N(C)c3ccccc32)cc1.Cc1cc(-c2ccccc2)cc(C)c1-c1c[c-]c(N2[CH-]N(C)c3ccccc32)cc1.[Ir+3].[Ir+3].[Ir].[c-]1ccccc1-c1nccs1.[c-]1ccccc1-n1cccn1.

What is the InChIKey of 1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;bis(1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide);iridium;bis(iridium(3+));1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-phenylpyrazole;2-phenyl-1,3-thiazole?

The InChIKey is MWMDJAARJWMSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H24N2.C22H16N2O.C14H12N2.C9H7N2.C9H6NS.3Ir/c2*1-20-17-24(22-9-5-4-6-10-22)18-21(2)28(20)23-13-15-25(16-14-23)30-19-29(3)26-11-7-8-12-27(26)30;1-23-12-13-24(15-23)18-9-6-16(7-10-18)17-8-11-20-19-4-2-3-5-21(19)25-22(20)14-17;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-2-5-9(6-3-1)11-8-4-7-10-11;1-2-4-8(5-3-1)9-10-6-7-11-9;;;/h2*4-15,17-19H,1-3H3;2-9,11-15H,1H3;2-7,9-11H,1H3;1-5,7-8H;1-4,6-7H;;;/q4*-2;2*-1;;2*+3.

What are the key properties of 1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;bis(1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide);iridium;bis(iridium(3+));1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-phenylpyrazole;2-phenyl-1,3-thiazole?

1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;bis(1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide);iridium;bis(iridium(3+));1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-phenylpyrazole;2-phenyl-1,3-thiazole has a molecular weight of 2189.72 g/mol, XLogP of 27.15, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;bis(1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide);iridium;bis(iridium(3+));1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-phenylpyrazole;2-phenyl-1,3-thiazole is sourced from PubChem (CID 157218445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).