[4-(2,2-dimethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2,3,5-trimethyl-8-(3-methylimidazo[4,5-c]pyridin-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

C41H45IrN5OSi-2 — CID 156670290

About [4-(2,2-dimethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2,3,5-trimethyl-8-(3-methylimidazo[4,5-c]pyridin-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

[4-(2,2-dimethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2,3,5-trimethyl-8-(3-methylimidazo[4,5-c]pyridin-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 156670290) has the molecular formula C41H45IrN5OSi-2 and a molecular weight of 844.15 g/mol. Its IUPAC name is [4-(2,2-dimethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2,3,5-trimethyl-8-(3-methylimidazo[4,5-c]pyridin-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: [4-(2,2-dimethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2,3,5-trimethyl-8-(3-methylimidazo[4,5-c]pyridin-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 156670290
• Molecular Formula: C41H45IrN5OSi-2
• Molecular Weight: 844.15 g/mol
• Exact Mass: 844.30
• IUPAC Name: [4-(2,2-dimethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2,3,5-trimethyl-8-(3-methylimidazo[4,5-c]pyridin-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: CCC(C)(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1cc2c(nc1C)oc1c(-c3nc4ccncc4n3C)[c-]cc(C)c12.[Ir]
• InChI: InChI=1S/C21H17N4O.C20H28NSi.Ir/c1-11-5-6-14(20-24-16-7-8-22-10-17(16)25(20)4)19-18(11)15-9-12(2)13(3)23-21(15)26-19;1-7-20(2,3)14-17-13-18(16-11-9-8-10-12-16)21-15-19(17)22(4,5)6;/h5,7-10H,1-4H3;8-11,13,15H,7,14H2,1-6H3;/q2*-1
• InChIKey: RFDFKKGTGZAXRI-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 69.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.15
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [4-(2,2-dimethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2,3,5-trimethyl-8-(3-methylimidazo[4,5-c]pyridin-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The IUPAC name of [4-(2,2-dimethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2,3,5-trimethyl-8-(3-methylimidazo[4,5-c]pyridin-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 156670290) is [4-(2,2-dimethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2,3,5-trimethyl-8-(3-methylimidazo[4,5-c]pyridin-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

What is the SMILES notation for [4-(2,2-dimethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2,3,5-trimethyl-8-(3-methylimidazo[4,5-c]pyridin-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The canonical SMILES for [4-(2,2-dimethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2,3,5-trimethyl-8-(3-methylimidazo[4,5-c]pyridin-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is CCC(C)(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1cc2c(nc1C)oc1c(-c3nc4ccncc4n3C)[c-]cc(C)c12.[Ir].

What is the InChIKey of [4-(2,2-dimethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2,3,5-trimethyl-8-(3-methylimidazo[4,5-c]pyridin-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The InChIKey is RFDFKKGTGZAXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N4O.C20H28NSi.Ir/c1-11-5-6-14(20-24-16-7-8-22-10-17(16)25(20)4)19-18(11)15-9-12(2)13(3)23-21(15)26-19;1-7-20(2,3)14-17-13-18(16-11-9-8-10-12-16)21-15-19(17)22(4,5)6;/h5,7-10H,1-4H3;8-11,13,15H,7,14H2,1-6H3;/q2*-1;.

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

[4-(2,2-dimethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2,3,5-trimethyl-8-(3-methylimidazo[4,5-c]pyridin-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 844.15 g/mol, XLogP of 9.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,2-dimethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2,3,5-trimethyl-8-(3-methylimidazo[4,5-c]pyridin-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 156670290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).