iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;trimethyl-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]silane

C59H50F3IrN5OSi-2 — CID 176728842

About iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;trimethyl-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]silane

iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;trimethyl-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]silane (PubChem CID 176728842) has the molecular formula C59H50F3IrN5OSi-2 and a molecular weight of 1125.40 g/mol. Its IUPAC name is iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;trimethyl-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]silane.

Molecular Properties

• Compound Name: iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;trimethyl-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
• PubChem CID: 176728842
• Molecular Formula: C59H50F3IrN5OSi-2
• Molecular Weight: 1125.40 g/mol
• Exact Mass: 1125.36
• IUPAC Name: iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;trimethyl-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
• SMILES: C[Si](C)(C)c1ccc(-c2[c-]cc(C(F)(F)F)cc2)nc1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccc(-c4ccccc4)cc3)cc2C(C)C)c2oc3nc(C#N)ccc3c12.[Ir]
• InChI: InChI=1S/C44H35N4O.C15H15F3NSi.Ir/c1-26(2)36-23-32(31-18-16-30(17-19-31)29-11-7-6-8-12-29)24-37(27(3)4)41(36)48-39-14-10-9-13-38(39)47-43(48)35-21-15-28(5)40-34-22-20-33(25-45)46-44(34)49-42(35)40;1-20(2,3)13-8-9-14(19-10-13)11-4-6-12(7-5-11)15(16,17)18;/h6-20,22-24,26-27H,1-5H3;4,6-10H,1-3H3;/q2*-1;/i5D3
• InChIKey: KMBZVGNHPUZFHK-YLSPSJLGSA-N
• XLogP: 15.66
• TPSA: 80.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1125.40
LogP ≤ 5	15.66
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 iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;trimethyl-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?

The IUPAC name of iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;trimethyl-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]silane (CID 176728842) is iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;trimethyl-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]silane.

What is the SMILES notation for iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;trimethyl-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?

The canonical SMILES for iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;trimethyl-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]silane is C[Si](C)(C)c1ccc(-c2[c-]cc(C(F)(F)F)cc2)nc1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccc(-c4ccccc4)cc3)cc2C(C)C)c2oc3nc(C#N)ccc3c12.[Ir].

What is the InChIKey of iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;trimethyl-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?

The InChIKey is KMBZVGNHPUZFHK-YLSPSJLGSA-N. The full InChI is InChI=1S/C44H35N4O.C15H15F3NSi.Ir/c1-26(2)36-23-32(31-18-16-30(17-19-31)29-11-7-6-8-12-29)24-37(27(3)4)41(36)48-39-14-10-9-13-38(39)47-43(48)35-21-15-28(5)40-34-22-20-33(25-45)46-44(34)49-42(35)40;1-20(2,3)13-8-9-14(19-10-13)11-4-6-12(7-5-11)15(16,17)18;/h6-20,22-24,26-27H,1-5H3;4,6-10H,1-3H3;/q2*-1;/i5D3;;.

What are the key properties of iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;trimethyl-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?

iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;trimethyl-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]silane has a molecular weight of 1125.40 g/mol, XLogP of 15.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;trimethyl-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]silane is sourced from PubChem (CID 176728842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).