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

C₁₁₀H₉₃Ir₃N₁₁OS-4 — CID 159039681

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

1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;N'-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-N-methyl-N'-phenylmethanediamine;iridium;bis(iridium(3+));2-N-methanidyl-1-N-methyl-2-N-phenylbenzene-1,2-diamine;1-phenylpyrazole;2-phenyl-1,3-thiazole (PubChem CID 159039681) has the molecular formula C₁₁₀H₉₃Ir₃N₁₁OS-4 and a molecular weight of 2193.75 g/mol. Its IUPAC name is 1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;N'-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-N-methyl-N'-phenylmethanediamine;iridium;bis(iridium(3+));2-N-methanidyl-1-N-methyl-2-N-phenylbenzene-1,2-diamine;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;1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;N'-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-N-methyl-N'-phenylmethanediamine;iridium;bis(iridium(3+));2-N-methanidyl-1-N-methyl-2-N-phenylbenzene-1,2-diamine;1-phenylpyrazole;2-phenyl-1,3-thiazole
• PubChem CID: 159039681
• Molecular Formula: C₁₁₀H₉₃Ir₃N₁₁OS-4
• Molecular Weight: 2193.75 g/mol
• Exact Mass: 2194.62
• IUPAC Name: 1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;N'-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-N-methyl-N'-phenylmethanediamine;iridium;bis(iridium(3+));2-N-methanidyl-1-N-methyl-2-N-phenylbenzene-1,2-diamine;1-phenylpyrazole;2-phenyl-1,3-thiazole
• SMILES: CN1C=CN(c2[c-]cc(-c3ccc4c(c3)oc3ccccc34)cc2)[CH-]1.CN[CH-]N(c1[c-]cc(-c2c(C)cc(-c3ccccc3)cc2C)cc1)c1ccccc1.Cc1cc(-c2ccccc2)cc(C)c1-c1c[c-]c(N2[CH-]N(C)c3ccccc32)cc1.[CH2-]N(c1[c-]cccc1)c1ccccc1NC.[Ir+3].[Ir+3].[Ir].[c-]1ccccc1-c1nccs1.[c-]1ccccc1-n1cccn1
• InChI: InChI=1S/C28H24N2.C28H26N2.C22H16N2O.C14H14N2.C9H7N2.C9H6NS.3Ir/c1-20-17-24(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;1-21-18-25(23-10-6-4-7-11-23)19-22(2)28(21)24-14-16-27(17-15-24)30(20-29-3)26-12-8-5-9-13-26;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;1-15-13-10-6-7-11-14(13)16(2)12-8-4-3-5-9-12;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;;;/h4-15,17-19H,1-3H3;4-16,18-20,29H,1-3H3;2-9,11-15H,1H3;3-8,10-11,15H,2H2,1H3;1-5,7-8H;1-4,6-7H;;;/q4*-2;2*-1;;2*+3
• InChIKey: IKGFPFCYZMZBHO-UHFFFAOYSA-N
• XLogP: 27.19
• TPSA: 87.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2193.75
LogP ≤ 5	27.19
H-Bond Donors ≤ 5	2
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;1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;N'-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-N-methyl-N'-phenylmethanediamine;iridium;bis(iridium(3+));2-N-methanidyl-1-N-methyl-2-N-phenylbenzene-1,2-diamine;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;1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;N'-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-N-methyl-N'-phenylmethanediamine;iridium;bis(iridium(3+));2-N-methanidyl-1-N-methyl-2-N-phenylbenzene-1,2-diamine;1-phenylpyrazole;2-phenyl-1,3-thiazole (CID 159039681) is 1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;N'-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-N-methyl-N'-phenylmethanediamine;iridium;bis(iridium(3+));2-N-methanidyl-1-N-methyl-2-N-phenylbenzene-1,2-diamine;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;1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;N'-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-N-methyl-N'-phenylmethanediamine;iridium;bis(iridium(3+));2-N-methanidyl-1-N-methyl-2-N-phenylbenzene-1,2-diamine;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;1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;N'-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-N-methyl-N'-phenylmethanediamine;iridium;bis(iridium(3+));2-N-methanidyl-1-N-methyl-2-N-phenylbenzene-1,2-diamine;1-phenylpyrazole;2-phenyl-1,3-thiazole is CN1C=CN(c2[c-]cc(-c3ccc4c(c3)oc3ccccc34)cc2)[CH-]1.CN[CH-]N(c1[c-]cc(-c2c(C)cc(-c3ccccc3)cc2C)cc1)c1ccccc1.Cc1cc(-c2ccccc2)cc(C)c1-c1c[c-]c(N2[CH-]N(C)c3ccccc32)cc1.[CH2-]N(c1[c-]cccc1)c1ccccc1NC.[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;1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;N'-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-N-methyl-N'-phenylmethanediamine;iridium;bis(iridium(3+));2-N-methanidyl-1-N-methyl-2-N-phenylbenzene-1,2-diamine;1-phenylpyrazole;2-phenyl-1,3-thiazole?

The InChIKey is IKGFPFCYZMZBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2.C28H26N2.C22H16N2O.C14H14N2.C9H7N2.C9H6NS.3Ir/c1-20-17-24(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;1-21-18-25(23-10-6-4-7-11-23)19-22(2)28(21)24-14-16-27(17-15-24)30(20-29-3)26-12-8-5-9-13-26;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;1-15-13-10-6-7-11-14(13)16(2)12-8-4-3-5-9-12;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;;;/h4-15,17-19H,1-3H3;4-16,18-20,29H,1-3H3;2-9,11-15H,1H3;3-8,10-11,15H,2H2,1H3;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;1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;N'-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-N-methyl-N'-phenylmethanediamine;iridium;bis(iridium(3+));2-N-methanidyl-1-N-methyl-2-N-phenylbenzene-1,2-diamine;1-phenylpyrazole;2-phenyl-1,3-thiazole?

1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;N'-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-N-methyl-N'-phenylmethanediamine;iridium;bis(iridium(3+));2-N-methanidyl-1-N-methyl-2-N-phenylbenzene-1,2-diamine;1-phenylpyrazole;2-phenyl-1,3-thiazole has a molecular weight of 2193.75 g/mol, XLogP of 27.19, 16 rotatable bonds, 2 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;1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;N'-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-N-methyl-N'-phenylmethanediamine;iridium;bis(iridium(3+));2-N-methanidyl-1-N-methyl-2-N-phenylbenzene-1,2-diamine;1-phenylpyrazole;2-phenyl-1,3-thiazole is sourced from PubChem (CID 159039681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159039681 — identifiers, structure, computed properties (public domain)

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