[4-[4-[dideuterio-(3,5-dimethylphenyl)methyl]-2-pyridinyl]-3H-dibenzothiophen-3-id-1-yl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C43H44IrN2SSi2-2 — CID 165171510

About [4-[4-[dideuterio-(3,5-dimethylphenyl)methyl]-2-pyridinyl]-3H-dibenzothiophen-3-id-1-yl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

[4-[4-[dideuterio-(3,5-dimethylphenyl)methyl]-2-pyridinyl]-3H-dibenzothiophen-3-id-1-yl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 165171510) has the molecular formula C43H44IrN2SSi2-2 and a molecular weight of 871.31 g/mol. Its IUPAC name is [4-[4-[dideuterio-(3,5-dimethylphenyl)methyl]-2-pyridinyl]-3H-dibenzothiophen-3-id-1-yl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: [4-[4-[dideuterio-(3,5-dimethylphenyl)methyl]-2-pyridinyl]-3H-dibenzothiophen-3-id-1-yl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 165171510
• Molecular Formula: C43H44IrN2SSi2-2
• Molecular Weight: 871.31 g/mol
• Exact Mass: 871.25
• IUPAC Name: [4-[4-[dideuterio-(3,5-dimethylphenyl)methyl]-2-pyridinyl]-3H-dibenzothiophen-3-id-1-yl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])(c1cc(C)cc(C)c1)c1ccnc(-c2[c-]cc([Si](C)(C)C)c3c2sc2ccccc23)c1.[Ir]
• InChI: InChI=1S/C29H28NSSi.C14H16NSi.Ir/c1-19-14-20(2)16-22(15-19)17-21-12-13-30-25(18-21)23-10-11-27(32(3,4)5)28-24-8-6-7-9-26(24)31-29(23)28;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-9,11-16,18H,17H2,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i17D2
• InChIKey: DCVPWCCSIVLTRA-MXXAFVANSA-N
• XLogP: 10.76
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.31
LogP ≤ 5	10.76
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 [4-[4-[dideuterio-(3,5-dimethylphenyl)methyl]-2-pyridinyl]-3H-dibenzothiophen-3-id-1-yl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of [4-[4-[dideuterio-(3,5-dimethylphenyl)methyl]-2-pyridinyl]-3H-dibenzothiophen-3-id-1-yl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 165171510) is [4-[4-[dideuterio-(3,5-dimethylphenyl)methyl]-2-pyridinyl]-3H-dibenzothiophen-3-id-1-yl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for [4-[4-[dideuterio-(3,5-dimethylphenyl)methyl]-2-pyridinyl]-3H-dibenzothiophen-3-id-1-yl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The canonical SMILES for [4-[4-[dideuterio-(3,5-dimethylphenyl)methyl]-2-pyridinyl]-3H-dibenzothiophen-3-id-1-yl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])(c1cc(C)cc(C)c1)c1ccnc(-c2[c-]cc([Si](C)(C)C)c3c2sc2ccccc23)c1.[Ir].

What is the InChIKey of [4-[4-[dideuterio-(3,5-dimethylphenyl)methyl]-2-pyridinyl]-3H-dibenzothiophen-3-id-1-yl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The InChIKey is DCVPWCCSIVLTRA-MXXAFVANSA-N. The full InChI is InChI=1S/C29H28NSSi.C14H16NSi.Ir/c1-19-14-20(2)16-22(15-19)17-21-12-13-30-25(18-21)23-10-11-27(32(3,4)5)28-24-8-6-7-9-26(24)31-29(23)28;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-9,11-16,18H,17H2,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i17D2;;.

What are the key properties of [4-[4-[dideuterio-(3,5-dimethylphenyl)methyl]-2-pyridinyl]-3H-dibenzothiophen-3-id-1-yl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

[4-[4-[dideuterio-(3,5-dimethylphenyl)methyl]-2-pyridinyl]-3H-dibenzothiophen-3-id-1-yl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 871.31 g/mol, XLogP of 10.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[dideuterio-(3,5-dimethylphenyl)methyl]-2-pyridinyl]-3H-dibenzothiophen-3-id-1-yl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 165171510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).