1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

C54H51IrN3O-2 — CID 168843043

About 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 168843043) has the molecular formula C54H51IrN3O-2 and a molecular weight of 957.28 g/mol. Its IUPAC name is 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 168843043
• Molecular Formula: C54H51IrN3O-2
• Molecular Weight: 957.28 g/mol
• Exact Mass: 957.41
• IUPAC Name: 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• SMILES: [2H]C(C)(C)c1cccc(C([2H])(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4ccc(C([2H])([2H])C(C)(C)C)cc4)ccc23)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2ccccn2)cc1.[Ir]
• InChI: InChI=1S/C42H41N2O.C12H10N.Ir/c1-26(2)31-12-10-13-32(27(3)4)39(31)44-37-17-9-8-16-36(37)43-41(44)35-15-11-14-34-33-23-22-30(24-38(33)45-40(34)35)29-20-18-28(19-21-29)25-42(5,6)7;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h8-14,16-24,26-27H,25H2,1-7H3;2-7,9H,1H3;/q2*-1;/i25D2,26D,27D;1D3
• InChIKey: MMBWHBHXVQWKCU-WQPHUHEXSA-N
• XLogP: 14.75
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.28
LogP ≤ 5	14.75
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 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The IUPAC name of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 168843043) is 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

What is the SMILES notation for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The canonical SMILES for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is [2H]C(C)(C)c1cccc(C([2H])(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4ccc(C([2H])([2H])C(C)(C)C)cc4)ccc23)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2ccccn2)cc1.[Ir].

What is the InChIKey of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The InChIKey is MMBWHBHXVQWKCU-WQPHUHEXSA-N. The full InChI is InChI=1S/C42H41N2O.C12H10N.Ir/c1-26(2)31-12-10-13-32(27(3)4)39(31)44-37-17-9-8-16-36(37)43-41(44)35-15-11-14-34-33-23-22-30(24-38(33)45-40(34)35)29-20-18-28(19-21-29)25-42(5,6)7;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h8-14,16-24,26-27H,25H2,1-7H3;2-7,9H,1H3;/q2*-1;/i25D2,26D,27D;1D3;.

What are the key properties of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 957.28 g/mol, XLogP of 14.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[7-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 168843043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).