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

C22H21BO3 — CID 176840804

IUPAC2-(1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c3cc(B4OC(C)(C)C(C)(C)O4)ccc3oc21
InChIInChI=1S/C22H21BO3/c1-21(2)22(3,4)26-23(25-21)15-10-12-19-18(13-15)17-11-9-14-7-5-6-8-16(14)20(17)24-19/h5-13H,1-4H3/i5D,6D,7D,8D,9D,11D
InChIKeyBHDYXAAUOUMXGI-QKMYBLMNSA-N
MW350.26 g/mol
LogP5.04
Rot. Bonds1

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

2-(1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 176840804) has the molecular formula C22H21BO3 and a molecular weight of 350.26 g/mol. Its IUPAC name is 2-(1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID176840804
Molecular FormulaC22H21BO3
Molecular Weight350.26 g/mol
Exact Mass350.20
IUPAC Name2-(1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c3cc(B4OC(C)(C)C(C)(C)O4)ccc3oc21
InChIInChI=1S/C22H21BO3/c1-21(2)22(3,4)26-23(25-21)15-10-12-19-18(13-15)17-11-9-14-7-5-6-8-16(14)20(17)24-19/h5-13H,1-4H3/i5D,6D,7D,8D,9D,11D
InChIKeyBHDYXAAUOUMXGI-QKMYBLMNSA-N
XLogP5.04
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.26
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-1,3,2-dioxaborolane
CID 169059379
2-(1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176840974
8-bromo-1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran
CID 170653323
1,2,3,4,5,6,8,9-octadeuterionaphtho[1,2-b][1]benzofuran
CID 171430948
4,4,5,5-tetramethyl-2-(8-naphtho[1,2-b][1]benzofuran-8-yldibenzofuran-3-yl)-1,3,2-dioxaborolane
CID 163601505
2-([1]benzofuro[5,4-b][1]benzofuran-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174266516
4,4,5,5-tetramethyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,2-dioxaborolane
CID 153437831
4,4,5,5-tetramethyl-2-(4-naphtho[1,2-b][1]benzofuran-2-ylphenyl)-1,3,2-dioxaborolane
CID 177271256
4,4,5,5-tetramethyl-2-(7-phenyldibenzofuran-2-yl)-1,3,2-dioxaborolane
CID 168795820
4,4,5,5-tetramethyl-2-(2-methyl-1-benzofuran-5-yl)-1,3,2-dioxaborolane
CID 131166925
4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzofuran-9-yl-1,3,2-dioxaborolane
CID 140853408

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 176840804) is 2-(1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c3cc(B4OC(C)(C)C(C)(C)O4)ccc3oc21.
What is the InChIKey of 2-(1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is BHDYXAAUOUMXGI-QKMYBLMNSA-N. The full InChI is InChI=1S/C22H21BO3/c1-21(2)22(3,4)26-23(25-21)15-10-12-19-18(13-15)17-11-9-14-7-5-6-8-16(14)20(17)24-19/h5-13H,1-4H3/i5D,6D,7D,8D,9D,11D.
What are the key properties of 2-(1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran-8-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-(1,2,3,4,5,6-hexadeuterionaphtho[1,2-b][1]benzofuran-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 176840804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).