[4-[4-dibenzofuran-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane

C45H31N3OSi — CID 166569930

About [4-[4-dibenzofuran-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane

[4-[4-dibenzofuran-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane (PubChem CID 166569930) has the molecular formula C45H31N3OSi and a molecular weight of 662.88 g/mol. Its IUPAC name is [4-[4-dibenzofuran-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [4-[4-dibenzofuran-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane
• PubChem CID: 166569930
• Molecular Formula: C45H31N3OSi
• Molecular Weight: 662.88 g/mol
• Exact Mass: 662.26
• IUPAC Name: [4-[4-dibenzofuran-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)nc(-c3cccc4oc5ccccc5c34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C45H31N3OSi/c1-5-16-32(17-6-1)43-46-44(48-45(47-43)39-25-15-27-41-42(39)38-24-13-14-26-40(38)49-41)33-28-30-37(31-29-33)50(34-18-7-2-8-19-34,35-20-9-3-10-21-35)36-22-11-4-12-23-36/h1-31H/i1D,5D,6D,16D,17D
• InChIKey: JNBYPNSLYWEKJA-MUWLZSFYSA-N
• XLogP: 8.15
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.88
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-dibenzofuran-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane?

The IUPAC name of [4-[4-dibenzofuran-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane (CID 166569930) is [4-[4-dibenzofuran-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [4-[4-dibenzofuran-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane?

The canonical SMILES for [4-[4-dibenzofuran-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)nc(-c3cccc4oc5ccccc5c34)n2)c([2H])c1[2H].

What is the InChIKey of [4-[4-dibenzofuran-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane?

The InChIKey is JNBYPNSLYWEKJA-MUWLZSFYSA-N. The full InChI is InChI=1S/C45H31N3OSi/c1-5-16-32(17-6-1)43-46-44(48-45(47-43)39-25-15-27-41-42(39)38-24-13-14-26-40(38)49-41)33-28-30-37(31-29-33)50(34-18-7-2-8-19-34,35-20-9-3-10-21-35)36-22-11-4-12-23-36/h1-31H/i1D,5D,6D,16D,17D.

What are the key properties of [4-[4-dibenzofuran-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane?

[4-[4-dibenzofuran-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane has a molecular weight of 662.88 g/mol, XLogP of 8.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-dibenzofuran-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 166569930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).