[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide

C54H54IrN4OSi-2 — CID 156671356

About [5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide

[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 156671356) has the molecular formula C54H54IrN4OSi-2 and a molecular weight of 997.37 g/mol. Its IUPAC name is [5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: [5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 156671356
• Molecular Formula: C54H54IrN4OSi-2
• Molecular Weight: 997.37 g/mol
• Exact Mass: 997.38
• IUPAC Name: [5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ncccc23)nc2ccccc21.[2H]C([2H])(c1cc([Si](C)(C)C)cnc1-c1[c-]cccc1)C(C)C.[Ir]
• InChI: InChI=1S/C36H30N3O.C18H24NSi.Ir/c1-22(2)29-20-25(24-12-6-5-7-13-24)21-30(23(3)4)33(29)39-32-18-9-8-17-31(32)38-35(39)28-15-10-14-26-27-16-11-19-37-36(27)40-34(26)28;1-14(2)11-16-12-17(20(3,4)5)13-19-18(16)15-9-7-6-8-10-15;/h5-14,16-23H,1-4H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i;11D2
• InChIKey: UTDIACWWRXSPMI-YXZWVCJGSA-N
• XLogP: 13.99
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.37
LogP ≤ 5	13.99
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 [5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The IUPAC name of [5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 156671356) is [5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

What is the SMILES notation for [5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The canonical SMILES for [5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ncccc23)nc2ccccc21.[2H]C([2H])(c1cc([Si](C)(C)C)cnc1-c1[c-]cccc1)C(C)C.[Ir].

What is the InChIKey of [5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The InChIKey is UTDIACWWRXSPMI-YXZWVCJGSA-N. The full InChI is InChI=1S/C36H30N3O.C18H24NSi.Ir/c1-22(2)29-20-25(24-12-6-5-7-13-24)21-30(23(3)4)33(29)39-32-18-9-8-17-31(32)38-35(39)28-15-10-14-26-27-16-11-19-37-36(27)40-34(26)28;1-14(2)11-16-12-17(20(3,4)5)13-19-18(16)15-9-7-6-8-10-15;/h5-14,16-23H,1-4H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i;11D2;.

What are the key properties of [5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 997.37 g/mol, XLogP of 13.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 156671356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).