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

C57H49IrN3O-2 — CID 170941238

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

4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole (PubChem CID 170941238) has the molecular formula C57H49IrN3O-2 and a molecular weight of 985.26 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole.

Molecular Properties

• Compound Name: 4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
• PubChem CID: 170941238
• Molecular Formula: C57H49IrN3O-2
• Molecular Weight: 985.26 g/mol
• Exact Mass: 985.36
• IUPAC Name: 4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21.[2H]C(C)(C)c1ccnc(-c2[c-]cccc2)c1.[Ir]
• InChI: InChI=1S/C43H35N2O.C14H14N.Ir/c1-27(2)36-24-32(30-16-9-6-10-17-30)25-37(28(3)4)41(36)45-39-21-12-11-20-38(39)44-43(45)35-19-13-18-34-33-23-22-31(26-40(33)46-42(34)35)29-14-7-5-8-15-29;1-11(2)13-8-9-15-14(10-13)12-6-4-3-5-7-12;/h5-18,20-28H,1-4H3;3-6,8-11H,1-2H3;/q2*-1;/i;11D
• InChIKey: ATUDZWXJJTYLHR-GFZRUQOSSA-N
• XLogP: 15.64
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.26
LogP ≤ 5	15.64
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 4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?

The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole (CID 170941238) is 4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole.

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

The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21.[2H]C(C)(C)c1ccnc(-c2[c-]cccc2)c1.[Ir].

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

The InChIKey is ATUDZWXJJTYLHR-GFZRUQOSSA-N. The full InChI is InChI=1S/C43H35N2O.C14H14N.Ir/c1-27(2)36-24-32(30-16-9-6-10-17-30)25-37(28(3)4)41(36)45-39-21-12-11-20-38(39)44-43(45)35-19-13-18-34-33-23-22-31(26-40(33)46-42(34)35)29-14-7-5-8-15-29;1-11(2)13-8-9-15-14(10-13)12-6-4-3-5-7-12;/h5-18,20-28H,1-4H3;3-6,8-11H,1-2H3;/q2*-1;/i;11D;.

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

4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole has a molecular weight of 985.26 g/mol, XLogP of 15.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 170941238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).