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

C39H35FIrN2Si-2 — CID 162708437

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

2-[3-[dideuterio(phenyl)methyl]-4-fluorobenzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane (PubChem CID 162708437) has the molecular formula C39H35FIrN2Si-2 and a molecular weight of 776.05 g/mol. Its IUPAC name is 2-[3-[dideuterio(phenyl)methyl]-4-fluorobenzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane.

Molecular Properties

• Compound Name: 2-[3-[dideuterio(phenyl)methyl]-4-fluorobenzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
• PubChem CID: 162708437
• Molecular Formula: C39H35FIrN2Si-2
• Molecular Weight: 776.05 g/mol
• Exact Mass: 776.25
• IUPAC Name: 2-[3-[dideuterio(phenyl)methyl]-4-fluorobenzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2cc(-c3ccccc3)c([Si](C)(C)C)cn2)cc1.[2H]C([2H])(c1ccccc1)c1cc(-c2ccccn2)[c-]cc1F.[Ir]
• InChI: InChI=1S/C21H22NSi.C18H13FN.Ir/c1-16-10-12-18(13-11-16)20-14-19(17-8-6-5-7-9-17)21(15-22-20)23(2,3)4;19-17-10-9-15(18-8-4-5-11-20-18)13-16(17)12-14-6-2-1-3-7-14;/h5-12,14-15H,1-4H3;1-8,10-11,13H,12H2;/q2*-1;/i1D3;12D2
• InChIKey: QWHYWOOBKFSPTR-ZXSIPHIYSA-N
• XLogP: 9.35
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.05
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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

The IUPAC name of 2-[3-[dideuterio(phenyl)methyl]-4-fluorobenzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane (CID 162708437) is 2-[3-[dideuterio(phenyl)methyl]-4-fluorobenzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane.

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

The canonical SMILES for 2-[3-[dideuterio(phenyl)methyl]-4-fluorobenzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane is [2H]C([2H])([2H])c1c[c-]c(-c2cc(-c3ccccc3)c([Si](C)(C)C)cn2)cc1.[2H]C([2H])(c1ccccc1)c1cc(-c2ccccn2)[c-]cc1F.[Ir].

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

The InChIKey is QWHYWOOBKFSPTR-ZXSIPHIYSA-N. The full InChI is InChI=1S/C21H22NSi.C18H13FN.Ir/c1-16-10-12-18(13-11-16)20-14-19(17-8-6-5-7-9-17)21(15-22-20)23(2,3)4;19-17-10-9-15(18-8-4-5-11-20-18)13-16(17)12-14-6-2-1-3-7-14;/h5-12,14-15H,1-4H3;1-8,10-11,13H,12H2;/q2*-1;/i1D3;12D2;.

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

2-[3-[dideuterio(phenyl)methyl]-4-fluorobenzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane has a molecular weight of 776.05 g/mol, XLogP of 9.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[dideuterio(phenyl)methyl]-4-fluorobenzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane is sourced from PubChem (CID 162708437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).