4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,5-bis(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

C61H60IrN2O-2 — CID 162452702

About 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,5-bis(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-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,5-bis(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 162452702) has the molecular formula C61H60IrN2O-2 and a molecular weight of 1048.50 g/mol. Its IUPAC name is 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,5-bis(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-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,5-bis(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: 162452702
• Molecular Formula: C61H60IrN2O-2
• Molecular Weight: 1048.50 g/mol
• Exact Mass: 1048.55
• IUPAC Name: 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,5-bis(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(-c4cc(C([2H])([2H])[2H])c(-c5ccc(C([2H])([2H])C(C)(C)C)cc5)cc4C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C38H36NO.C23H24N.Ir/c1-23-11-16-29-30-9-8-10-31(37(30)40-36(29)17-23)35-20-34(26(4)22-39-35)33-19-24(2)32(18-25(33)3)28-14-12-27(13-15-28)21-38(5,6)7;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;/h8-9,11-20,22H,21H2,1-7H3;5-11,13-14,16H,15H2,1-4H3;/q2*-1;/i1D3,2D3,3D3,4D3,21D2;1D3,15D2
• InChIKey: QJCIAPWCKHLQEA-JBGNJDLLSA-N
• XLogP: 16.71
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1048.50
LogP ≤ 5	16.71
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-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,5-bis(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-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,5-bis(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 162452702) is 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,5-bis(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-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,5-bis(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-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,5-bis(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(-c4cc(C([2H])([2H])[2H])c(-c5ccc(C([2H])([2H])C(C)(C)C)cc5)cc4C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn3)[c-]ccc12.[Ir].

What is the InChIKey of 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,5-bis(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 QJCIAPWCKHLQEA-JBGNJDLLSA-N. The full InChI is InChI=1S/C38H36NO.C23H24N.Ir/c1-23-11-16-29-30-9-8-10-31(37(30)40-36(29)17-23)35-20-34(26(4)22-39-35)33-19-24(2)32(18-25(33)3)28-14-12-27(13-15-28)21-38(5,6)7;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;/h8-9,11-20,22H,21H2,1-7H3;5-11,13-14,16H,15H2,1-4H3;/q2*-1;/i1D3,2D3,3D3,4D3,21D2;1D3,15D2;.

What are the key properties of 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,5-bis(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-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,5-bis(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 1048.50 g/mol, XLogP of 16.71, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,5-bis(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 162452702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).