6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium

C54H51IrN3O-2 — CID 169301656

About 6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium

6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium (PubChem CID 169301656) has the molecular formula C54H51IrN3O-2 and a molecular weight of 962.31 g/mol. Its IUPAC name is 6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium.

Molecular Properties

• Compound Name: 6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
• PubChem CID: 169301656
• Molecular Formula: C54H51IrN3O-2
• Molecular Weight: 962.31 g/mol
• Exact Mass: 962.44
• IUPAC Name: 6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]c1cc(CC(C)(C)C)cc(C([2H])([2H])[2H])c1-c1cc(-c2[c-]ccc3c2oc2c(C#N)c(-c4ccccc4)ccc23)ncc1C([2H])([2H])[2H].[Ir]
• InChI: InChI=1S/C37H31N2O.C17H20N.Ir/c1-23-18-25(20-37(3,4)5)14-15-27(23)32-19-34(39-22-24(32)2)31-13-9-12-29-30-17-16-28(26-10-7-6-8-11-26)33(21-38)36(30)40-35(29)31;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h6-12,14-19,22H,20H2,1-5H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i1D3,2D3,15D;1D3,11D2
• InChIKey: QGEDWTAAACERGE-RUUMDCLMSA-N
• XLogP: 14.30
• TPSA: 62.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.31
LogP ≤ 5	14.30
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 6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

The IUPAC name of 6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium (CID 169301656) is 6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium.

What is the SMILES notation for 6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

The canonical SMILES for 6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]c1cc(CC(C)(C)C)cc(C([2H])([2H])[2H])c1-c1cc(-c2[c-]ccc3c2oc2c(C#N)c(-c4ccccc4)ccc23)ncc1C([2H])([2H])[2H].[Ir].

What is the InChIKey of 6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

The InChIKey is QGEDWTAAACERGE-RUUMDCLMSA-N. The full InChI is InChI=1S/C37H31N2O.C17H20N.Ir/c1-23-18-25(20-37(3,4)5)14-15-27(23)32-19-34(39-22-24(32)2)31-13-9-12-29-30-17-16-28(26-10-7-6-8-11-26)33(21-38)36(30)40-35(29)31;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h6-12,14-19,22H,20H2,1-5H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i1D3,2D3,15D;1D3,11D2;.

What are the key properties of 6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium has a molecular weight of 962.31 g/mol, XLogP of 14.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium is sourced from PubChem (CID 169301656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).