1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane

C44H41IrN3OSi-2 — CID 156660628

About 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane

1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane (PubChem CID 156660628) has the molecular formula C44H41IrN3OSi-2 and a molecular weight of 848.13 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane.

Molecular Properties

• Compound Name: 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane
• PubChem CID: 156660628
• Molecular Formula: C44H41IrN3OSi-2
• Molecular Weight: 848.13 g/mol
• Exact Mass: 848.27
• IUPAC Name: 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane
• SMILES: CC(C)(C)c1ccc(-n2c(-c3[c-]ccc4c3oc3ccccc34)nc3ccccc32)cc1.Cc1c[c-]c(-c2ccc([Si](C)(C)C)cn2)cc1.[Ir]
• InChI: InChI=1S/C29H23N2O.C15H18NSi.Ir/c1-29(2,3)19-15-17-20(18-16-19)31-25-13-6-5-12-24(25)30-28(31)23-11-8-10-22-21-9-4-7-14-26(21)32-27(22)23;1-12-5-7-13(8-6-12)15-10-9-14(11-16-15)17(2,3)4;/h4-10,12-18H,1-3H3;5-7,9-11H,1-4H3;/q2*-1
• InChIKey: ROBCBOXLBMGLPP-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.13
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane?

The IUPAC name of 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane (CID 156660628) is 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane.

What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane?

The canonical SMILES for 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane is CC(C)(C)c1ccc(-n2c(-c3[c-]ccc4c3oc3ccccc34)nc3ccccc32)cc1.Cc1c[c-]c(-c2ccc([Si](C)(C)C)cn2)cc1.[Ir].

What is the InChIKey of 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane?

The InChIKey is ROBCBOXLBMGLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N2O.C15H18NSi.Ir/c1-29(2,3)19-15-17-20(18-16-19)31-25-13-6-5-12-24(25)30-28(31)23-11-8-10-22-21-9-4-7-14-26(21)32-27(22)23;1-12-5-7-13(8-6-12)15-10-9-14(11-16-15)17(2,3)4;/h4-10,12-18H,1-3H3;5-7,9-11H,1-4H3;/q2*-1;.

What are the key properties of 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane?

1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane has a molecular weight of 848.13 g/mol, XLogP of 11.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane is sourced from PubChem (CID 156660628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).