2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

C51H55IrN3OSi-2 — CID 156659986

About 2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 156659986) has the molecular formula C51H55IrN3OSi-2 and a molecular weight of 946.32 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
• PubChem CID: 156659986
• Molecular Formula: C51H55IrN3OSi-2
• Molecular Weight: 946.32 g/mol
• Exact Mass: 946.38
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccccc21.CCC(CC)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir]
• InChI: InChI=1S/C31H27N2O.C20H28NSi.Ir/c1-19(2)21-12-9-13-22(20(3)4)29(21)33-27-17-7-6-16-26(27)32-31(33)25-15-10-14-24-23-11-5-8-18-28(23)34-30(24)25;1-6-16(7-2)13-18-14-19(17-11-9-8-10-12-17)21-15-20(18)22(3,4)5;/h5-14,16-20H,1-4H3;8-11,14-16H,6-7,13H2,1-5H3;/q2*-1
• InChIKey: MTQIRHIYGDPPQF-UHFFFAOYSA-N
• XLogP: 13.71
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.32
LogP ≤ 5	13.71
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 2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (CID 156659986) is 2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccccc21.CCC(CC)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].

What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The InChIKey is MTQIRHIYGDPPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N2O.C20H28NSi.Ir/c1-19(2)21-12-9-13-22(20(3)4)29(21)33-27-17-7-6-16-26(27)32-31(33)25-15-10-14-24-23-11-5-8-18-28(23)34-30(24)25;1-6-16(7-2)13-18-14-19(17-11-9-8-10-12-17)21-15-20(18)22(3,4)5;/h5-14,16-20H,1-4H3;8-11,14-16H,6-7,13H2,1-5H3;/q2*-1;.

What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 946.32 g/mol, XLogP of 13.71, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 156659986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).