8-[1-(2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

C54H46IrN4OSi-2 — CID 156668216

About 8-[1-(2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

8-[1-(2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (PubChem CID 156668216) has the molecular formula C54H46IrN4OSi-2 and a molecular weight of 987.29 g/mol. Its IUPAC name is 8-[1-(2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 8-[1-(2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• PubChem CID: 156668216
• Molecular Formula: C54H46IrN4OSi-2
• Molecular Weight: 987.29 g/mol
• Exact Mass: 987.31
• IUPAC Name: 8-[1-(2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• SMILES: CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1ccc2c(n1)oc1c(-c3nc4ccccc4n3-c3c(-c4ccccc4)cccc3-c3ccccc3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C37H24N3O.C17H22NSi.Ir/c1-24-22-23-30-29-18-11-19-31(35(29)41-37(30)38-24)36-39-32-20-8-9-21-33(32)40(36)34-27(25-12-4-2-5-13-25)16-10-17-28(34)26-14-6-3-7-15-26;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h2-18,20-23H,1H3;6-9,11-13H,1-5H3;/q2*-1
• InChIKey: NUBHIMQKNRHSLO-UHFFFAOYSA-N
• XLogP: 13.64
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.29
LogP ≤ 5	13.64
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 8-[1-(2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The IUPAC name of 8-[1-(2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (CID 156668216) is 8-[1-(2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

What is the SMILES notation for 8-[1-(2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The canonical SMILES for 8-[1-(2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1ccc2c(n1)oc1c(-c3nc4ccccc4n3-c3c(-c4ccccc4)cccc3-c3ccccc3)[c-]ccc12.[Ir].

What is the InChIKey of 8-[1-(2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The InChIKey is NUBHIMQKNRHSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N3O.C17H22NSi.Ir/c1-24-22-23-30-29-18-11-19-31(35(29)41-37(30)38-24)36-39-32-20-8-9-21-33(32)40(36)34-27(25-12-4-2-5-13-25)16-10-17-28(34)26-14-6-3-7-15-26;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h2-18,20-23H,1H3;6-9,11-13H,1-5H3;/q2*-1;.

What are the key properties of 8-[1-(2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

8-[1-(2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane has a molecular weight of 987.29 g/mol, XLogP of 13.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-(2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is sourced from PubChem (CID 156668216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).