5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(3-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)benzimidazole

C63H55IrN3O-2 — CID 171051555

About 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(3-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)benzimidazole

5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(3-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)benzimidazole (PubChem CID 171051555) has the molecular formula C63H55IrN3O-2 and a molecular weight of 1064.38 g/mol. Its IUPAC name is 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(3-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)benzimidazole.

Molecular Properties

• Compound Name: 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(3-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)benzimidazole
• PubChem CID: 171051555
• Molecular Formula: C63H55IrN3O-2
• Molecular Weight: 1064.38 g/mol
• Exact Mass: 1064.41
• IUPAC Name: 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(3-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)benzimidazole
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2c4ccc(-c5ccccc5)cc4ccc32)nc2ccccc21.[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[Ir]
• InChI: InChI=1S/C47H37N2O.C16H18N.Ir/c1-29(2)40-27-35(32-16-9-6-10-17-32)28-41(30(3)4)44(40)49-43-21-12-11-20-42(43)48-47(49)39-19-13-18-37-38-25-23-34-26-33(31-14-7-5-8-15-31)22-24-36(34)45(38)50-46(37)39;1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;/h5-18,20-30H,1-4H3;4-7,9-10,12H,11H2,1-3H3;/q2*-1;/i;11D2
• InChIKey: MQAXZGDZCMGNJZ-YXZWVCJGSA-N
• XLogP: 17.26
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.38
LogP ≤ 5	17.26
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-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(3-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)benzimidazole?

The IUPAC name of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(3-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)benzimidazole (CID 171051555) is 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(3-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)benzimidazole.

What is the SMILES notation for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(3-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)benzimidazole?

The canonical SMILES for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(3-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)benzimidazole is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2c4ccc(-c5ccccc5)cc4ccc32)nc2ccccc21.[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[Ir].

What is the InChIKey of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(3-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)benzimidazole?

The InChIKey is MQAXZGDZCMGNJZ-YXZWVCJGSA-N. The full InChI is InChI=1S/C47H37N2O.C16H18N.Ir/c1-29(2)40-27-35(32-16-9-6-10-17-32)28-41(30(3)4)44(40)49-43-21-12-11-20-42(43)48-47(49)39-19-13-18-37-38-25-23-34-26-33(31-14-7-5-8-15-31)22-24-36(34)45(38)50-46(37)39;1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;/h5-18,20-30H,1-4H3;4-7,9-10,12H,11H2,1-3H3;/q2*-1;/i;11D2;.

What are the key properties of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(3-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)benzimidazole?

5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(3-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)benzimidazole has a molecular weight of 1064.38 g/mol, XLogP of 17.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(3-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)benzimidazole is sourced from PubChem (CID 171051555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).