5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole

C58H51IrN3O-2 — CID 170941245

About 5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole

5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole (PubChem CID 170941245) has the molecular formula C58H51IrN3O-2 and a molecular weight of 1002.31 g/mol. Its IUPAC name is 5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole.

Molecular Properties

• Compound Name: 5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
• PubChem CID: 170941245
• Molecular Formula: C58H51IrN3O-2
• Molecular Weight: 1002.31 g/mol
• Exact Mass: 1002.39
• IUPAC Name: 5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
• SMILES: [2H]C(C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3cc(-c4ccccc4)ccc3c12.[Ir]
• InChI: InChI=1S/C44H37N2O.C14H14N.Ir/c1-27(2)36-24-33(31-16-10-7-11-17-31)25-37(28(3)4)42(36)46-39-19-13-12-18-38(39)45-44(46)35-22-20-29(5)41-34-23-21-32(26-40(34)47-43(35)41)30-14-8-6-9-15-30;1-11(2)13-8-9-14(15-10-13)12-6-4-3-5-7-12;/h6-21,23-28H,1-5H3;3-6,8-11H,1-2H3;/q2*-1;/i5D3;11D
• InChIKey: AGWFWISYJZDHHO-BSNRBTKRSA-N
• XLogP: 15.95
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.31
LogP ≤ 5	15.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole?

The IUPAC name of 5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole (CID 170941245) is 5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole.

What is the SMILES notation for 5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole?

The canonical SMILES for 5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole is [2H]C(C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3cc(-c4ccccc4)ccc3c12.[Ir].

What is the InChIKey of 5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole?

The InChIKey is AGWFWISYJZDHHO-BSNRBTKRSA-N. The full InChI is InChI=1S/C44H37N2O.C14H14N.Ir/c1-27(2)36-24-33(31-16-10-7-11-17-31)25-37(28(3)4)42(36)46-39-19-13-12-18-38(39)45-44(46)35-22-20-29(5)41-34-23-21-32(26-40(34)47-43(35)41)30-14-8-6-9-15-30;1-11(2)13-8-9-14(15-10-13)12-6-4-3-5-7-12;/h6-21,23-28H,1-5H3;3-6,8-11H,1-2H3;/q2*-1;/i5D3;11D;.

What are the key properties of 5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole?

5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole has a molecular weight of 1002.31 g/mol, XLogP of 15.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole is sourced from PubChem (CID 170941245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).