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

C54H52IrN2O-2 — CID 162452571

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

4-[4-(1-deuteriocyclopentyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium (PubChem CID 162452571) has the molecular formula C54H52IrN2O-2 and a molecular weight of 952.33 g/mol. Its IUPAC name is 4-[4-(1-deuteriocyclopentyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium.

Molecular Properties

• Compound Name: 4-[4-(1-deuteriocyclopentyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
• PubChem CID: 162452571
• Molecular Formula: C54H52IrN2O-2
• Molecular Weight: 952.33 g/mol
• Exact Mass: 952.47
• IUPAC Name: 4-[4-(1-deuteriocyclopentyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-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-c1ccccc1.[2H]C([2H])([2H])c1ccc2c(c1)oc1c(-c3cc(-c4ccc(C5([2H])CCCC5)cc4C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C31H28NO.C23H24N.Ir/c1-19-11-13-25-26-9-6-10-27(31(26)33-30(25)15-19)29-17-28(21(3)18-32-29)24-14-12-23(16-20(24)2)22-7-4-5-8-22;1-17-10-12-20(14-21(17)19-8-6-5-7-9-19)22-13-11-18(16-24-22)15-23(2,3)4;/h6,9,11-18,22H,4-5,7-8H2,1-3H3;5-11,13-14,16H,15H2,1-4H3;/q2*-1;/i1D3,2D3,3D3,22D;1D3,15D2
• InChIKey: WKKVUSGOPGXHNA-GRWIIEFGSA-N
• XLogP: 14.81
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.33
LogP ≤ 5	14.81
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 4-[4-(1-deuteriocyclopentyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

The IUPAC name of 4-[4-(1-deuteriocyclopentyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium (CID 162452571) is 4-[4-(1-deuteriocyclopentyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium.

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

The canonical SMILES for 4-[4-(1-deuteriocyclopentyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-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-c1ccccc1.[2H]C([2H])([2H])c1ccc2c(c1)oc1c(-c3cc(-c4ccc(C5([2H])CCCC5)cc4C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn3)[c-]ccc12.[Ir].

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

The InChIKey is WKKVUSGOPGXHNA-GRWIIEFGSA-N. The full InChI is InChI=1S/C31H28NO.C23H24N.Ir/c1-19-11-13-25-26-9-6-10-27(31(26)33-30(25)15-19)29-17-28(21(3)18-32-29)24-14-12-23(16-20(24)2)22-7-4-5-8-22;1-17-10-12-20(14-21(17)19-8-6-5-7-9-19)22-13-11-18(16-24-22)15-23(2,3)4;/h6,9,11-18,22H,4-5,7-8H2,1-3H3;5-11,13-14,16H,15H2,1-4H3;/q2*-1;/i1D3,2D3,3D3,22D;1D3,15D2;.

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

4-[4-(1-deuteriocyclopentyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium has a molecular weight of 952.33 g/mol, XLogP of 14.81, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1-deuteriocyclopentyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium is sourced from PubChem (CID 162452571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).