2-[6-[1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]propan-2-ol;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane

C56H57IrN3O2Si-2 — CID 167356161

About 2-[6-[1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]propan-2-ol;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane

2-[6-[1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]propan-2-ol;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane (PubChem CID 167356161) has the molecular formula C56H57IrN3O2Si-2 and a molecular weight of 1027.41 g/mol. Its IUPAC name is 2-[6-[1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]propan-2-ol;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane.

Molecular Properties

• Compound Name: 2-[6-[1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]propan-2-ol;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
• PubChem CID: 167356161
• Molecular Formula: C56H57IrN3O2Si-2
• Molecular Weight: 1027.41 g/mol
• Exact Mass: 1027.40
• IUPAC Name: 2-[6-[1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]propan-2-ol;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
• SMILES: CC(C)c1cc(C(C)(C)C)cc(-c2ccccc2)c1-n1c(-c2[c-]ccc3c2oc2cc(C(C)(C)O)ccc23)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc([Si](C)(C)C)cn2)cc1.[Ir]
• InChI: InChI=1S/C41H39N2O2.C15H18NSi.Ir/c1-25(2)32-22-28(40(3,4)5)23-33(26-14-9-8-10-15-26)37(32)43-35-19-12-11-18-34(35)42-39(43)31-17-13-16-30-29-21-20-27(41(6,7)44)24-36(29)45-38(30)31;1-12-5-7-13(8-6-12)15-10-9-14(11-16-15)17(2,3)4;/h8-16,18-25,44H,1-7H3;5-7,9-11H,1-4H3;/q2*-1;/i;1D3
• InChIKey: HXWLSXWOBKMQDX-ICMJTWPQSA-N
• XLogP: 14.11
• TPSA: 64.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.41
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]propan-2-ol;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?

The IUPAC name of 2-[6-[1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]propan-2-ol;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane (CID 167356161) is 2-[6-[1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]propan-2-ol;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane.

What is the SMILES notation for 2-[6-[1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]propan-2-ol;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?

The canonical SMILES for 2-[6-[1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]propan-2-ol;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane is CC(C)c1cc(C(C)(C)C)cc(-c2ccccc2)c1-n1c(-c2[c-]ccc3c2oc2cc(C(C)(C)O)ccc23)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc([Si](C)(C)C)cn2)cc1.[Ir].

What is the InChIKey of 2-[6-[1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]propan-2-ol;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?

The InChIKey is HXWLSXWOBKMQDX-ICMJTWPQSA-N. The full InChI is InChI=1S/C41H39N2O2.C15H18NSi.Ir/c1-25(2)32-22-28(40(3,4)5)23-33(26-14-9-8-10-15-26)37(32)43-35-19-12-11-18-34(35)42-39(43)31-17-13-16-30-29-21-20-27(41(6,7)44)24-36(29)45-38(30)31;1-12-5-7-13(8-6-12)15-10-9-14(11-16-15)17(2,3)4;/h8-16,18-25,44H,1-7H3;5-7,9-11H,1-4H3;/q2*-1;/i;1D3;.

What are the key properties of 2-[6-[1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]propan-2-ol;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?

2-[6-[1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]propan-2-ol;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane has a molecular weight of 1027.41 g/mol, XLogP of 14.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]propan-2-ol;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane is sourced from PubChem (CID 167356161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).