4,4,5,5-tetramethyl-2-(1,3,4-trideuterionaphtho[2,3-b][1]benzofuran-2-yl)-1,3,2-dioxaborolane

C22H21BO3 — CID 176840847

About 4,4,5,5-tetramethyl-2-(1,3,4-trideuterionaphtho[2,3-b][1]benzofuran-2-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(1,3,4-trideuterionaphtho[2,3-b][1]benzofuran-2-yl)-1,3,2-dioxaborolane (PubChem CID 176840847) has the molecular formula C22H21BO3 and a molecular weight of 347.24 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(1,3,4-trideuterionaphtho[2,3-b][1]benzofuran-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-(1,3,4-trideuterionaphtho[2,3-b][1]benzofuran-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 176840847
• Molecular Formula: C22H21BO3
• Molecular Weight: 347.24 g/mol
• Exact Mass: 347.18
• IUPAC Name: 4,4,5,5-tetramethyl-2-(1,3,4-trideuterionaphtho[2,3-b][1]benzofuran-2-yl)-1,3,2-dioxaborolane
• SMILES: [2H]c1c(B2OC(C)(C)C(C)(C)O2)c([2H])c2c(oc3cc4ccccc4cc32)c1[2H]
• InChI: InChI=1S/C22H21BO3/c1-21(2)22(3,4)26-23(25-21)16-9-10-19-18(13-16)17-11-14-7-5-6-8-15(14)12-20(17)24-19/h5-13H,1-4H3/i9D,10D,13D
• InChIKey: GULWTBMZIKEKJL-YIECAKEHSA-N
• XLogP: 5.04
• TPSA: 31.60 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	347.24
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(1,3,4-trideuterionaphtho[2,3-b][1]benzofuran-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-(1,3,4-trideuterionaphtho[2,3-b][1]benzofuran-2-yl)-1,3,2-dioxaborolane (CID 176840847) is 4,4,5,5-tetramethyl-2-(1,3,4-trideuterionaphtho[2,3-b][1]benzofuran-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-(1,3,4-trideuterionaphtho[2,3-b][1]benzofuran-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-(1,3,4-trideuterionaphtho[2,3-b][1]benzofuran-2-yl)-1,3,2-dioxaborolane is [2H]c1c(B2OC(C)(C)C(C)(C)O2)c([2H])c2c(oc3cc4ccccc4cc32)c1[2H].

What is the InChIKey of 4,4,5,5-tetramethyl-2-(1,3,4-trideuterionaphtho[2,3-b][1]benzofuran-2-yl)-1,3,2-dioxaborolane?

The InChIKey is GULWTBMZIKEKJL-YIECAKEHSA-N. The full InChI is InChI=1S/C22H21BO3/c1-21(2)22(3,4)26-23(25-21)16-9-10-19-18(13-16)17-11-14-7-5-6-8-15(14)12-20(17)24-19/h5-13H,1-4H3/i9D,10D,13D.

What are the key properties of 4,4,5,5-tetramethyl-2-(1,3,4-trideuterionaphtho[2,3-b][1]benzofuran-2-yl)-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-(1,3,4-trideuterionaphtho[2,3-b][1]benzofuran-2-yl)-1,3,2-dioxaborolane has a molecular weight of 347.24 g/mol, XLogP of 5.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-(1,3,4-trideuterionaphtho[2,3-b][1]benzofuran-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 176840847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).