5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;[(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]hexa-2,4-dienylidene]azanide;iridium(3+)

C52H52IrN3O — CID 166503329

About 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;[(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]hexa-2,4-dienylidene]azanide;iridium(3+)

5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;[(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]hexa-2,4-dienylidene]azanide;iridium(3+) (PubChem CID 166503329) has the molecular formula C52H52IrN3O and a molecular weight of 937.29 g/mol. Its IUPAC name is 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;[(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]hexa-2,4-dienylidene]azanide;iridium(3+).

Molecular Properties

• Compound Name: 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;[(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]hexa-2,4-dienylidene]azanide;iridium(3+)
• PubChem CID: 166503329
• Molecular Formula: C52H52IrN3O
• Molecular Weight: 937.29 g/mol
• Exact Mass: 937.44
• IUPAC Name: 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;[(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]hexa-2,4-dienylidene]azanide;iridium(3+)
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1-c1ccccc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(/C(C)=C/C(=C\C=[N-])c3ccc(C([2H])([2H])C(C)(C)C)cc3)[c-]ccc12.[Ir+3]
• InChI: InChI=1S/C29H28N2O.C23H24N.Ir/c1-19(17-23(15-16-30)22-12-10-21(11-13-22)18-29(3,4)5)24-7-6-8-25-26-14-9-20(2)31-28(26)32-27(24)25;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;/h6,8-17H,18H2,1-5H3;5-11,13-14,16H,15H2,1-4H3;/q-2;-1;+3/b19-17+,23-15+;;/i2D3,18D2;1D3,15D2
• InChIKey: JBSUOEXOMIMYRN-LNIQNPIPSA-N
• XLogP: 13.92
• TPSA: 61.22 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.29
LogP ≤ 5	13.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;[(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]hexa-2,4-dienylidene]azanide;iridium(3+)?

The IUPAC name of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;[(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]hexa-2,4-dienylidene]azanide;iridium(3+) (CID 166503329) is 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;[(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]hexa-2,4-dienylidene]azanide;iridium(3+).

What is the SMILES notation for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;[(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]hexa-2,4-dienylidene]azanide;iridium(3+)?

The canonical SMILES for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;[(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]hexa-2,4-dienylidene]azanide;iridium(3+) is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1-c1ccccc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(/C(C)=C/C(=C\C=[N-])c3ccc(C([2H])([2H])C(C)(C)C)cc3)[c-]ccc12.[Ir+3].

What is the InChIKey of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;[(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]hexa-2,4-dienylidene]azanide;iridium(3+)?

The InChIKey is JBSUOEXOMIMYRN-LNIQNPIPSA-N. The full InChI is InChI=1S/C29H28N2O.C23H24N.Ir/c1-19(17-23(15-16-30)22-12-10-21(11-13-22)18-29(3,4)5)24-7-6-8-25-26-14-9-20(2)31-28(26)32-27(24)25;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;/h6,8-17H,18H2,1-5H3;5-11,13-14,16H,15H2,1-4H3;/q-2;-1;+3/b19-17+,23-15+;;/i2D3,18D2;1D3,15D2;.

What are the key properties of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;[(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]hexa-2,4-dienylidene]azanide;iridium(3+)?

5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;[(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]hexa-2,4-dienylidene]azanide;iridium(3+) has a molecular weight of 937.29 g/mol, XLogP of 13.92, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;[(2E,4E)-3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]hexa-2,4-dienylidene]azanide;iridium(3+) is sourced from PubChem (CID 166503329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).