2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane

C39H34IrN2OSi-2 — CID 177279264

About 2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane

2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane (PubChem CID 177279264) has the molecular formula C39H34IrN2OSi-2 and a molecular weight of 772.05 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
• PubChem CID: 177279264
• Molecular Formula: C39H34IrN2OSi-2
• Molecular Weight: 772.05 g/mol
• Exact Mass: 772.24
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2ccc([Si](C)(C)C)cn2)cc1.[2H]C([2H])(c1ccccc1)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir]
• InChI: InChI=1S/C24H16NO.C15H18NSi.Ir/c1-2-7-17(8-3-1)15-18-13-14-25-22(16-18)21-11-6-10-20-19-9-4-5-12-23(19)26-24(20)21;1-12-5-7-13(8-6-12)15-10-9-14(11-16-15)17(2,3)4;/h1-10,12-14,16H,15H2;5-7,9-11H,1-4H3;/q2*-1;/i15D2;1D3
• InChIKey: HMFLAXHOTXEEJU-ASBHKXIUSA-N
• XLogP: 9.44
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.05
LogP ≤ 5	9.44
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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane (CID 177279264) is 2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane.

What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane is [2H]C([2H])([2H])c1c[c-]c(-c2ccc([Si](C)(C)C)cn2)cc1.[2H]C([2H])(c1ccccc1)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir].

What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?

The InChIKey is HMFLAXHOTXEEJU-ASBHKXIUSA-N. The full InChI is InChI=1S/C24H16NO.C15H18NSi.Ir/c1-2-7-17(8-3-1)15-18-13-14-25-22(16-18)21-11-6-10-20-19-9-4-5-12-23(19)26-24(20)21;1-12-5-7-13(8-6-12)15-10-9-14(11-16-15)17(2,3)4;/h1-10,12-14,16H,15H2;5-7,9-11H,1-4H3;/q2*-1;/i15D2;1D3;.

What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?

2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane has a molecular weight of 772.05 g/mol, XLogP of 9.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane is sourced from PubChem (CID 177279264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).