iridium;6-[4-[methyl-di(propan-2-yl)silyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine

C43H39IrN3OSi-2 — CID 172542755

About iridium;6-[4-[methyl-di(propan-2-yl)silyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine

iridium;6-[4-[methyl-di(propan-2-yl)silyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine (PubChem CID 172542755) has the molecular formula C43H39IrN3OSi-2 and a molecular weight of 837.13 g/mol. Its IUPAC name is iridium;6-[4-[methyl-di(propan-2-yl)silyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine.

Molecular Properties

• Compound Name: iridium;6-[4-[methyl-di(propan-2-yl)silyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine
• PubChem CID: 172542755
• Molecular Formula: C43H39IrN3OSi-2
• Molecular Weight: 837.13 g/mol
• Exact Mass: 837.27
• IUPAC Name: iridium;6-[4-[methyl-di(propan-2-yl)silyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine
• SMILES: [2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)c(C#N)ccc23)cc1[Si](C)(C(C)C)C(C)C.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C32H31N2OSi.C11H8N.Ir/c1-20(2)36(6,21(3)4)29-17-28(34-19-22(29)5)27-14-10-13-25-26-16-15-24(18-33)30(32(26)35-31(25)27)23-11-8-7-9-12-23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h7-13,15-17,19-21H,1-6H3;1-6,8-9H;/q2*-1;/i5D3
• InChIKey: PFVXTHYOOVXGGP-YLSPSJLGSA-N
• XLogP: 10.95
• TPSA: 62.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.13
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 iridium;6-[4-[methyl-di(propan-2-yl)silyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine?

The IUPAC name of iridium;6-[4-[methyl-di(propan-2-yl)silyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine (CID 172542755) is iridium;6-[4-[methyl-di(propan-2-yl)silyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine.

What is the SMILES notation for iridium;6-[4-[methyl-di(propan-2-yl)silyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine?

The canonical SMILES for iridium;6-[4-[methyl-di(propan-2-yl)silyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine is [2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)c(C#N)ccc23)cc1[Si](C)(C(C)C)C(C)C.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of iridium;6-[4-[methyl-di(propan-2-yl)silyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine?

The InChIKey is PFVXTHYOOVXGGP-YLSPSJLGSA-N. The full InChI is InChI=1S/C32H31N2OSi.C11H8N.Ir/c1-20(2)36(6,21(3)4)29-17-28(34-19-22(29)5)27-14-10-13-25-26-16-15-24(18-33)30(32(26)35-31(25)27)23-11-8-7-9-12-23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h7-13,15-17,19-21H,1-6H3;1-6,8-9H;/q2*-1;/i5D3;;.

What are the key properties of iridium;6-[4-[methyl-di(propan-2-yl)silyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine?

iridium;6-[4-[methyl-di(propan-2-yl)silyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine has a molecular weight of 837.13 g/mol, XLogP of 10.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;6-[4-[methyl-di(propan-2-yl)silyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine is sourced from PubChem (CID 172542755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).