2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+);trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

C49H52IrN3OSi — CID 167332899

About 2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+);trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+);trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (PubChem CID 167332899) has the molecular formula C49H52IrN3OSi and a molecular weight of 919.28 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+);trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+);trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• PubChem CID: 167332899
• Molecular Formula: C49H52IrN3OSi
• Molecular Weight: 919.28 g/mol
• Exact Mass: 919.35
• IUPAC Name: 2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+);trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• SMILES: CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)c1cccc(C(C)C)c1N1c2ccccc2[N-]C1c1[c-]cc2oc3ccccc3c2c1.[Ir+3]
• InChI: InChI=1S/C31H28N2O.C18H24NSi.Ir/c1-19(2)22-11-9-12-23(20(3)4)30(22)33-27-14-7-6-13-26(27)32-31(33)21-16-17-29-25(18-21)24-10-5-8-15-28(24)34-29;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h5-15,17-20,31H,1-4H3;6-9,12-14H,11H2,1-5H3;/q-2;-1;+3
• InChIKey: ZBANHVJRROZUPM-UHFFFAOYSA-N
• XLogP: 13.78
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.28
LogP ≤ 5	13.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+);trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The IUPAC name of 2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+);trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (CID 167332899) is 2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+);trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

What is the SMILES notation for 2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+);trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The canonical SMILES for 2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+);trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)c1cccc(C(C)C)c1N1c2ccccc2[N-]C1c1[c-]cc2oc3ccccc3c2c1.[Ir+3].

What is the InChIKey of 2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+);trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The InChIKey is ZBANHVJRROZUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O.C18H24NSi.Ir/c1-19(2)22-11-9-12-23(20(3)4)30(22)33-27-14-7-6-13-26(27)32-31(33)21-16-17-29-25(18-21)24-10-5-8-15-28(24)34-29;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h5-15,17-20,31H,1-4H3;6-9,12-14H,11H2,1-5H3;/q-2;-1;+3.

What are the key properties of 2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+);trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+);trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane has a molecular weight of 919.28 g/mol, XLogP of 13.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+);trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is sourced from PubChem (CID 167332899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).