5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium

C71H69IrN3O-2 — CID 164760406

About 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium

5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium (PubChem CID 164760406) has the molecular formula C71H69IrN3O-2 and a molecular weight of 1174.58 g/mol. Its IUPAC name is 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium.

Molecular Properties

• Compound Name: 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium
• PubChem CID: 164760406
• Molecular Formula: C71H69IrN3O-2
• Molecular Weight: 1174.58 g/mol
• Exact Mass: 1174.52
• IUPAC Name: 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-c1ccc2c(c1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cccc3C(C)C)[c-]ccc12.[2H]C([2H])(c1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1)C(C)(C)C.[Ir]
• InChI: InChI=1S/C49H47N2O.C22H22N.Ir/c1-29(2)36-18-14-19-37(30(3)4)47(36)51-44-23-13-12-22-43(44)50-49(51)40-21-15-20-39-38-25-24-34(28-45(38)52-48(39)40)46-41(31(5)6)26-35(27-42(46)32(7)8)33-16-10-9-11-17-33;1-22(2,3)15-17-12-13-21(23-16-17)20-11-7-10-19(14-20)18-8-5-4-6-9-18;/h9-20,22-32H,1-8H3;4-10,12-14,16H,15H2,1-3H3;/q2*-1;/i;15D2
• InChIKey: YHLMELDXILNZJD-WCWCYEOFSA-N
• XLogP: 20.02
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1174.58
LogP ≤ 5	20.02
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-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium?

The IUPAC name of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium (CID 164760406) is 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium.

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

The canonical SMILES for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-c1ccc2c(c1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cccc3C(C)C)[c-]ccc12.[2H]C([2H])(c1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1)C(C)(C)C.[Ir].

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

The InChIKey is YHLMELDXILNZJD-WCWCYEOFSA-N. The full InChI is InChI=1S/C49H47N2O.C22H22N.Ir/c1-29(2)36-18-14-19-37(30(3)4)47(36)51-44-23-13-12-22-43(44)50-49(51)40-21-15-20-39-38-25-24-34(28-45(38)52-48(39)40)46-41(31(5)6)26-35(27-42(46)32(7)8)33-16-10-9-11-17-33;1-22(2,3)15-17-12-13-21(23-16-17)20-11-7-10-19(14-20)18-8-5-4-6-9-18;/h9-20,22-32H,1-8H3;4-10,12-14,16H,15H2,1-3H3;/q2*-1;/i;15D2;.

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

5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium has a molecular weight of 1174.58 g/mol, XLogP of 20.02, 11 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-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium is sourced from PubChem (CID 164760406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).