2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium

C45H41IrN3O-2 — CID 177076015

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

2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium (PubChem CID 177076015) has the molecular formula C45H41IrN3O-2 and a molecular weight of 841.11 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium
• PubChem CID: 177076015
• Molecular Formula: C45H41IrN3O-2
• Molecular Weight: 841.11 g/mol
• Exact Mass: 841.35
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C(C)C)cccc2C(C)C)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1C([2H])([2H])[2H].[Ir]
• InChI: InChI=1S/C26H27N2.C19H14NO.Ir/c1-17(2)21-9-8-10-22(18(3)4)25(21)28-24-12-7-6-11-23(24)27-26(28)20-15-13-19(5)14-16-20;1-12-10-17(20-11-13(12)2)16-8-5-7-15-14-6-3-4-9-18(14)21-19(15)16;/h6-15,17-18H,1-5H3;3-7,9-11H,1-2H3;/q2*-1;/i5D3;1D3,2D3
• InChIKey: VAMVCLPGZYTQTK-ZFEJMSQHSA-N
• XLogP: 12.11
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.11
LogP ≤ 5	12.11
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 2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium (CID 177076015) is 2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium.

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

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium is [2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C(C)C)cccc2C(C)C)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1C([2H])([2H])[2H].[Ir].

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

The InChIKey is VAMVCLPGZYTQTK-ZFEJMSQHSA-N. The full InChI is InChI=1S/C26H27N2.C19H14NO.Ir/c1-17(2)21-9-8-10-22(18(3)4)25(21)28-24-12-7-6-11-23(24)27-26(28)20-15-13-19(5)14-16-20;1-12-10-17(20-11-13(12)2)16-8-5-7-15-14-6-3-4-9-18(14)21-19(15)16;/h6-15,17-18H,1-5H3;3-7,9-11H,1-2H3;/q2*-1;/i5D3;1D3,2D3;.

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

2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium has a molecular weight of 841.11 g/mol, XLogP of 12.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium is sourced from PubChem (CID 177076015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).