2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium;3-phenyl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazole

C46H34IrN2OSi-2 — CID 153492989

About 2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium;3-phenyl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazole

2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium;3-phenyl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazole (PubChem CID 153492989) has the molecular formula C46H34IrN2OSi-2 and a molecular weight of 851.09 g/mol. Its IUPAC name is 2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium;3-phenyl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazole.

Molecular Properties

• Compound Name: 2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium;3-phenyl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazole
• PubChem CID: 153492989
• Molecular Formula: C46H34IrN2OSi-2
• Molecular Weight: 851.09 g/mol
• Exact Mass: 851.21
• IUPAC Name: 2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium;3-phenyl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazole
• SMILES: [Ir].[c-]1ccc2c(c1-c1ccccn1)[Si](c1ccccc1)(c1ccccc1)c1ccccc1-2.[c-]1ccccc1-c1noc2cc3c(cc12)CCCC3
• InChI: InChI=1S/C29H20NSi.C17H14NO.Ir/c1-3-12-22(13-4-1)31(23-14-5-2-6-15-23)28-20-8-7-16-24(28)25-17-11-18-26(29(25)31)27-19-9-10-21-30-27;1-2-6-12(7-3-1)17-15-10-13-8-4-5-9-14(13)11-16(15)19-18-17;/h1-17,19-21H;1-3,6,10-11H,4-5,8-9H2;/q2*-1
• InChIKey: XIKRUENOASSJTL-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.09
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium;3-phenyl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazole?

The IUPAC name of 2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium;3-phenyl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazole (CID 153492989) is 2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium;3-phenyl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazole.

What is the SMILES notation for 2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium;3-phenyl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazole?

The canonical SMILES for 2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium;3-phenyl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazole is [Ir].[c-]1ccc2c(c1-c1ccccn1)[Si](c1ccccc1)(c1ccccc1)c1ccccc1-2.[c-]1ccccc1-c1noc2cc3c(cc12)CCCC3.

What is the InChIKey of 2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium;3-phenyl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazole?

The InChIKey is XIKRUENOASSJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20NSi.C17H14NO.Ir/c1-3-12-22(13-4-1)31(23-14-5-2-6-15-23)28-20-8-7-16-24(28)25-17-11-18-26(29(25)31)27-19-9-10-21-30-27;1-2-6-12(7-3-1)17-15-10-13-8-4-5-9-14(13)11-16(15)19-18-17;/h1-17,19-21H;1-3,6,10-11H,4-5,8-9H2;/q2*-1;.

What are the key properties of 2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium;3-phenyl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazole?

2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium;3-phenyl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazole has a molecular weight of 851.09 g/mol, XLogP of 8.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium;3-phenyl-5,6,7,8-tetrahydrobenzo[f][1,2]benzoxazole is sourced from PubChem (CID 153492989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).