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

C52H57IrN3OSi-2 — CID 156660679

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

2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(3,3-dimethylpentan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 156660679) has the molecular formula C52H57IrN3OSi-2 and a molecular weight of 960.35 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(3,3-dimethylpentan-2-yl)-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-(3,3-dimethylpentan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
• PubChem CID: 156660679
• Molecular Formula: C52H57IrN3OSi-2
• Molecular Weight: 960.35 g/mol
• Exact Mass: 960.39
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(3,3-dimethylpentan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccccc21.CCC(C)(C)C(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir]
• InChI: InChI=1S/C31H27N2O.C21H30NSi.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;1-8-21(3,4)16(2)18-14-19(17-12-10-9-11-13-17)22-15-20(18)23(5,6)7;/h5-14,16-20H,1-4H3;9-12,14-16H,8H2,1-7H3;/q2*-1
• InChIKey: LVRKCMNVJBQBEL-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.35
LogP ≤ 5	14.27
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-(3,3-dimethylpentan-2-yl)-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-(3,3-dimethylpentan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (CID 156660679) is 2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(3,3-dimethylpentan-2-yl)-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-(3,3-dimethylpentan-2-yl)-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-(3,3-dimethylpentan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccccc21.CCC(C)(C)C(C)c1cc(-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-(3,3-dimethylpentan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The InChIKey is LVRKCMNVJBQBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N2O.C21H30NSi.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;1-8-21(3,4)16(2)18-14-19(17-12-10-9-11-13-17)22-15-20(18)23(5,6)7;/h5-14,16-20H,1-4H3;9-12,14-16H,8H2,1-7H3;/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-(3,3-dimethylpentan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(3,3-dimethylpentan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 960.35 g/mol, XLogP of 14.27, 9 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-(3,3-dimethylpentan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 156660679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).