2-(6,7,8,9,10,11-hexadeuterionaphtho[2,3-b][1]benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H21BO3 — CID 176840891

About 2-(6,7,8,9,10,11-hexadeuterionaphtho[2,3-b][1]benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(6,7,8,9,10,11-hexadeuterionaphtho[2,3-b][1]benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 176840891) has the molecular formula C22H21BO3 and a molecular weight of 350.26 g/mol. Its IUPAC name is 2-(6,7,8,9,10,11-hexadeuterionaphtho[2,3-b][1]benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-(6,7,8,9,10,11-hexadeuterionaphtho[2,3-b][1]benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 176840891
• Molecular Formula: C22H21BO3
• Molecular Weight: 350.26 g/mol
• Exact Mass: 350.20
• IUPAC Name: 2-(6,7,8,9,10,11-hexadeuterionaphtho[2,3-b][1]benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c3c(oc4ccc(B5OC(C)(C)C(C)(C)O5)cc43)c([2H])c2c1[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/i5D,6D,7D,8D,11D,12D
• InChIKey: GULWTBMZIKEKJL-JNJGCDAISA-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	350.26
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 2-(6,7,8,9,10,11-hexadeuterionaphtho[2,3-b][1]benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-(6,7,8,9,10,11-hexadeuterionaphtho[2,3-b][1]benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 176840891) is 2-(6,7,8,9,10,11-hexadeuterionaphtho[2,3-b][1]benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-(6,7,8,9,10,11-hexadeuterionaphtho[2,3-b][1]benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-(6,7,8,9,10,11-hexadeuterionaphtho[2,3-b][1]benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [2H]c1c([2H])c([2H])c2c([2H])c3c(oc4ccc(B5OC(C)(C)C(C)(C)O5)cc43)c([2H])c2c1[2H].

What is the InChIKey of 2-(6,7,8,9,10,11-hexadeuterionaphtho[2,3-b][1]benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is GULWTBMZIKEKJL-JNJGCDAISA-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/i5D,6D,7D,8D,11D,12D.

What are the key properties of 2-(6,7,8,9,10,11-hexadeuterionaphtho[2,3-b][1]benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-(6,7,8,9,10,11-hexadeuterionaphtho[2,3-b][1]benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 350.26 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 2-(6,7,8,9,10,11-hexadeuterionaphtho[2,3-b][1]benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 176840891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).