2-(3H-dibenzothiophen-3-id-4-yl)-3-(1-phenylethyl)benzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

C49H45IrN3SSi-2 — CID 167332721

About 2-(3H-dibenzothiophen-3-id-4-yl)-3-(1-phenylethyl)benzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

2-(3H-dibenzothiophen-3-id-4-yl)-3-(1-phenylethyl)benzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (PubChem CID 167332721) has the molecular formula C49H45IrN3SSi-2 and a molecular weight of 928.29 g/mol. Its IUPAC name is 2-(3H-dibenzothiophen-3-id-4-yl)-3-(1-phenylethyl)benzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

Molecular Properties

• Compound Name: 2-(3H-dibenzothiophen-3-id-4-yl)-3-(1-phenylethyl)benzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• PubChem CID: 167332721
• Molecular Formula: C49H45IrN3SSi-2
• Molecular Weight: 928.29 g/mol
• Exact Mass: 928.27
• IUPAC Name: 2-(3H-dibenzothiophen-3-id-4-yl)-3-(1-phenylethyl)benzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• SMILES: CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(c1ccccc1)n1c(-c2[c-]ccc3c2sc2ccccc23)nc2cc3ccccc3cc21.[Ir]
• InChI: InChI=1S/C31H21N2S.C18H24NSi.Ir/c1-20(21-10-3-2-4-11-21)33-28-19-23-13-6-5-12-22(23)18-27(28)32-31(33)26-16-9-15-25-24-14-7-8-17-29(24)34-30(25)26;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h2-15,17-20H,1H3;6-9,12-14H,11H2,1-5H3;/q2*-1
• InChIKey: XJLPJKXEACKABJ-UHFFFAOYSA-N
• XLogP: 12.92
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.29
LogP ≤ 5	12.92
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-dibenzothiophen-3-id-4-yl)-3-(1-phenylethyl)benzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The IUPAC name of 2-(3H-dibenzothiophen-3-id-4-yl)-3-(1-phenylethyl)benzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (CID 167332721) is 2-(3H-dibenzothiophen-3-id-4-yl)-3-(1-phenylethyl)benzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

What is the SMILES notation for 2-(3H-dibenzothiophen-3-id-4-yl)-3-(1-phenylethyl)benzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The canonical SMILES for 2-(3H-dibenzothiophen-3-id-4-yl)-3-(1-phenylethyl)benzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(c1ccccc1)n1c(-c2[c-]ccc3c2sc2ccccc23)nc2cc3ccccc3cc21.[Ir].

What is the InChIKey of 2-(3H-dibenzothiophen-3-id-4-yl)-3-(1-phenylethyl)benzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The InChIKey is XJLPJKXEACKABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N2S.C18H24NSi.Ir/c1-20(21-10-3-2-4-11-21)33-28-19-23-13-6-5-12-22(23)18-27(28)32-31(33)26-16-9-15-25-24-14-7-8-17-29(24)34-30(25)26;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h2-15,17-20H,1H3;6-9,12-14H,11H2,1-5H3;/q2*-1;.

What are the key properties of 2-(3H-dibenzothiophen-3-id-4-yl)-3-(1-phenylethyl)benzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

2-(3H-dibenzothiophen-3-id-4-yl)-3-(1-phenylethyl)benzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane has a molecular weight of 928.29 g/mol, XLogP of 12.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzothiophen-3-id-4-yl)-3-(1-phenylethyl)benzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is sourced from PubChem (CID 167332721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).