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

C57H57IrN2O — CID 169300645

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

3-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-6-(trideuteriomethyl)-2H-pyridin-2-ide;iridium(3+);7-phenyl-4-[4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)-4-(1,4,4-trimethylcyclohexyl)phenyl]benzene-6-id-1-yl]-3H-dibenzofuran-3-ide (PubChem CID 169300645) has the molecular formula C57H57IrN2O and a molecular weight of 989.38 g/mol. Its IUPAC name is 3-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-6-(trideuteriomethyl)-2H-pyridin-2-ide;iridium(3+);7-phenyl-4-[4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)-4-(1,4,4-trimethylcyclohexyl)phenyl]benzene-6-id-1-yl]-3H-dibenzofuran-3-ide.

Molecular Properties

• Compound Name: 3-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-6-(trideuteriomethyl)-2H-pyridin-2-ide;iridium(3+);7-phenyl-4-[4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)-4-(1,4,4-trimethylcyclohexyl)phenyl]benzene-6-id-1-yl]-3H-dibenzofuran-3-ide
• PubChem CID: 169300645
• Molecular Formula: C57H57IrN2O
• Molecular Weight: 989.38 g/mol
• Exact Mass: 989.48
• IUPAC Name: 3-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-6-(trideuteriomethyl)-2H-pyridin-2-ide;iridium(3+);7-phenyl-4-[4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)-4-(1,4,4-trimethylcyclohexyl)phenyl]benzene-6-id-1-yl]-3H-dibenzofuran-3-ide
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)cc1-c1ccc(C2(C)CCC(C)(C)CC2)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1ccc(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)[c-]n1.[Ir+3]
• InChI: InChI=1S/C41H38O.C16H19N2.Ir/c1-27-14-15-31(25-37(27)33-19-17-32(24-28(33)2)41(5)22-20-40(3,4)21-23-41)34-12-9-13-36-35-18-16-30(26-38(35)42-39(34)36)29-10-7-6-8-11-29;1-12-5-7-14(11-17-12)15-8-6-13(10-18-15)9-16(2,3)4;/h6-11,13-14,16-19,24-26H,20-23H2,1-5H3;5-8,10H,9H2,1-4H3;/q-2;-1;+3/i1D3,2D3;1D3,9D2
• InChIKey: WNXRYOGTFXYWMO-BSBBXDLESA-N
• XLogP: 15.50
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.38
LogP ≤ 5	15.50
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 3-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-6-(trideuteriomethyl)-2H-pyridin-2-ide;iridium(3+);7-phenyl-4-[4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)-4-(1,4,4-trimethylcyclohexyl)phenyl]benzene-6-id-1-yl]-3H-dibenzofuran-3-ide?

The IUPAC name of 3-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-6-(trideuteriomethyl)-2H-pyridin-2-ide;iridium(3+);7-phenyl-4-[4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)-4-(1,4,4-trimethylcyclohexyl)phenyl]benzene-6-id-1-yl]-3H-dibenzofuran-3-ide (CID 169300645) is 3-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-6-(trideuteriomethyl)-2H-pyridin-2-ide;iridium(3+);7-phenyl-4-[4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)-4-(1,4,4-trimethylcyclohexyl)phenyl]benzene-6-id-1-yl]-3H-dibenzofuran-3-ide.

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

The canonical SMILES for 3-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-6-(trideuteriomethyl)-2H-pyridin-2-ide;iridium(3+);7-phenyl-4-[4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)-4-(1,4,4-trimethylcyclohexyl)phenyl]benzene-6-id-1-yl]-3H-dibenzofuran-3-ide is [2H]C([2H])([2H])c1c[c-]c(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)cc1-c1ccc(C2(C)CCC(C)(C)CC2)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1ccc(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)[c-]n1.[Ir+3].

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

The InChIKey is WNXRYOGTFXYWMO-BSBBXDLESA-N. The full InChI is InChI=1S/C41H38O.C16H19N2.Ir/c1-27-14-15-31(25-37(27)33-19-17-32(24-28(33)2)41(5)22-20-40(3,4)21-23-41)34-12-9-13-36-35-18-16-30(26-38(35)42-39(34)36)29-10-7-6-8-11-29;1-12-5-7-14(11-17-12)15-8-6-13(10-18-15)9-16(2,3)4;/h6-11,13-14,16-19,24-26H,20-23H2,1-5H3;5-8,10H,9H2,1-4H3;/q-2;-1;+3/i1D3,2D3;1D3,9D2;.

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

3-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-6-(trideuteriomethyl)-2H-pyridin-2-ide;iridium(3+);7-phenyl-4-[4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)-4-(1,4,4-trimethylcyclohexyl)phenyl]benzene-6-id-1-yl]-3H-dibenzofuran-3-ide has a molecular weight of 989.38 g/mol, XLogP of 15.50, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-6-(trideuteriomethyl)-2H-pyridin-2-ide;iridium(3+);7-phenyl-4-[4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)-4-(1,4,4-trimethylcyclohexyl)phenyl]benzene-6-id-1-yl]-3H-dibenzofuran-3-ide is sourced from PubChem (CID 169300645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).