[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane

C36H35BO2Si — CID 164756518

About [3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane

[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane (PubChem CID 164756518) has the molecular formula C36H35BO2Si and a molecular weight of 543.60 g/mol. Its IUPAC name is [3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane.

Molecular Properties

• Compound Name: [3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane
• PubChem CID: 164756518
• Molecular Formula: C36H35BO2Si
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.28
• IUPAC Name: [3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c2)c([2H])c1[2H]
• InChI: InChI=1S/C36H35BO2Si/c1-35(2)36(3,4)39-37(38-35)30-23-25-33(26-24-30)40(31-18-10-6-11-19-31,32-20-12-7-13-21-32)34-22-14-17-29(27-34)28-15-8-5-9-16-28/h5-27H,1-4H3/i5D,8D,9D,15D,16D
• InChIKey: UTZSWIBGBFCKJT-FJCQIMOMSA-N
• XLogP: 5.03
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 [3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane?

The IUPAC name of [3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane (CID 164756518) is [3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane.

What is the SMILES notation for [3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane?

The canonical SMILES for [3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane is [2H]c1c([2H])c([2H])c(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c2)c([2H])c1[2H].

What is the InChIKey of [3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane?

The InChIKey is UTZSWIBGBFCKJT-FJCQIMOMSA-N. The full InChI is InChI=1S/C36H35BO2Si/c1-35(2)36(3,4)39-37(38-35)30-23-25-33(26-24-30)40(31-18-10-6-11-19-31,32-20-12-7-13-21-32)34-22-14-17-29(27-34)28-15-8-5-9-16-28/h5-27H,1-4H3/i5D,8D,9D,15D,16D.

What are the key properties of [3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane?

[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane has a molecular weight of 543.60 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane is sourced from PubChem (CID 164756518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).