2-[5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methanidyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium

C57H54IrN2O-2 — CID 166502997

About 2-[5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methanidyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium

2-[5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methanidyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium (PubChem CID 166502997) has the molecular formula C57H54IrN2O-2 and a molecular weight of 985.35 g/mol. Its IUPAC name is 2-[5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methanidyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium.

Molecular Properties

• Compound Name: 2-[5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methanidyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium
• PubChem CID: 166502997
• Molecular Formula: C57H54IrN2O-2
• Molecular Weight: 985.35 g/mol
• Exact Mass: 985.45
• IUPAC Name: 2-[5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methanidyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium
• SMILES: [2H]C([2H])([2H])c1ccc(-c2cc(-c3ccc(C([2H])([2H])C(C)(C)C)cc3)c(C([2H])([2H])[2H])cc2[CH2-])nc1.[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3c5ccccc5ccc43)c2)cc1)C(C)(C)C.[Ir]
• InChI: InChI=1S/C32H26NO.C25H28N.Ir/c1-32(2,3)20-21-11-13-22(14-12-21)24-17-18-33-29(19-24)28-10-6-9-26-27-16-15-23-7-4-5-8-25(23)30(27)34-31(26)28;1-17-7-12-24(26-16-17)23-14-22(18(2)13-19(23)3)21-10-8-20(9-11-21)15-25(4,5)6;/h4-9,11-19H,20H2,1-3H3;7-14,16H,3,15H2,1-2,4-6H3;/q2*-1;/i20D2;1D3,2D3,15D2
• InChIKey: NFTZHFRLANSJQS-IQKGDQFISA-N
• XLogP: 15.66
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.35
LogP ≤ 5	15.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methanidyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium?

The IUPAC name of 2-[5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methanidyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium (CID 166502997) is 2-[5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methanidyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium.

What is the SMILES notation for 2-[5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methanidyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium?

The canonical SMILES for 2-[5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methanidyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium is [2H]C([2H])([2H])c1ccc(-c2cc(-c3ccc(C([2H])([2H])C(C)(C)C)cc3)c(C([2H])([2H])[2H])cc2[CH2-])nc1.[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3c5ccccc5ccc43)c2)cc1)C(C)(C)C.[Ir].

What is the InChIKey of 2-[5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methanidyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium?

The InChIKey is NFTZHFRLANSJQS-IQKGDQFISA-N. The full InChI is InChI=1S/C32H26NO.C25H28N.Ir/c1-32(2,3)20-21-11-13-22(14-12-21)24-17-18-33-29(19-24)28-10-6-9-26-27-16-15-23-7-4-5-8-25(23)30(27)34-31(26)28;1-17-7-12-24(26-16-17)23-14-22(18(2)13-19(23)3)21-10-8-20(9-11-21)15-25(4,5)6;/h4-9,11-19H,20H2,1-3H3;7-14,16H,3,15H2,1-2,4-6H3;/q2*-1;/i20D2;1D3,2D3,15D2;.

What are the key properties of 2-[5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methanidyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium?

2-[5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methanidyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium has a molecular weight of 985.35 g/mol, XLogP of 15.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methanidyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium is sourced from PubChem (CID 166502997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).