8-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

C39H43IrN3OSi-2 — CID 155611207

About 8-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

8-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (PubChem CID 155611207) has the molecular formula C39H43IrN3OSi-2 and a molecular weight of 790.10 g/mol. Its IUPAC name is 8-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-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-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• PubChem CID: 155611207
• Molecular Formula: C39H43IrN3OSi-2
• Molecular Weight: 790.10 g/mol
• Exact Mass: 790.28
• IUPAC Name: 8-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-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.Cc1cnc(-c2[c-]ccc3c2oc2ncccc23)cc1CC(C)(C)C.[Ir]
• InChI: InChI=1S/C22H21N2O.C17H22NSi.Ir/c1-14-13-24-19(11-15(14)12-22(2,3)4)18-8-5-7-16-17-9-6-10-23-21(17)25-20(16)18;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h5-7,9-11,13H,12H2,1-4H3;6-9,11-13H,1-5H3;/q2*-1
• InChIKey: NKXDDCALUNHMSI-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.10
LogP ≤ 5	9.96
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 8-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-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-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (CID 155611207) is 8-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-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-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-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-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-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.Cc1cnc(-c2[c-]ccc3c2oc2ncccc23)cc1CC(C)(C)C.[Ir].

What is the InChIKey of 8-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The InChIKey is NKXDDCALUNHMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N2O.C17H22NSi.Ir/c1-14-13-24-19(11-15(14)12-22(2,3)4)18-8-5-7-16-17-9-6-10-23-21(17)25-20(16)18;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h5-7,9-11,13H,12H2,1-4H3;6-9,11-13H,1-5H3;/q2*-1;.

What are the key properties of 8-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

8-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-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 790.10 g/mol, XLogP of 9.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-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 155611207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).