2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

C48H39IrN3OSSi-2 — CID 156656928

About 2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (PubChem CID 156656928) has the molecular formula C48H39IrN3OSSi-2 and a molecular weight of 926.23 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• PubChem CID: 156656928
• Molecular Formula: C48H39IrN3OSSi-2
• Molecular Weight: 926.23 g/mol
• Exact Mass: 926.22
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• SMILES: CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1-c1ccc2sc3ccccc3c2c1
• InChI: InChI=1S/C31H17N2OS.C17H22NSi.Ir/c1-5-14-27-20(8-1)22-10-7-11-23(30(22)34-27)31-32-25-12-3-4-13-26(25)33(31)19-16-17-29-24(18-19)21-9-2-6-15-28(21)35-29;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h1-10,12-18H;6-9,11-13H,1-5H3;/q2*-1
• InChIKey: QOLOXSHJVPLXHG-UHFFFAOYSA-N
• XLogP: 12.97
• TPSA: 43.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.23
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	0
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-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (CID 156656928) is 2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1-c1ccc2sc3ccccc3c2c1.

What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The InChIKey is QOLOXSHJVPLXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17N2OS.C17H22NSi.Ir/c1-5-14-27-20(8-1)22-10-7-11-23(30(22)34-27)31-32-25-12-3-4-13-26(25)33(31)19-16-17-29-24(18-19)21-9-2-6-15-28(21)35-29;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h1-10,12-18H;6-9,11-13H,1-5H3;/q2*-1;.

What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane has a molecular weight of 926.23 g/mol, XLogP of 12.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is sourced from PubChem (CID 156656928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).