4,4,5,5-tetramethyl-2-(7-naphthalen-2-ylbenzo[e][1]benzofuran-1-yl)-1,3,2-dioxaborolane

C28H25BO3 — CID 176856162

IUPAC4,4,5,5-tetramethyl-2-(7-naphthalen-2-ylbenzo[e][1]benzofuran-1-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2coc3ccc4cc(-c5ccc6ccccc6c5)ccc4c23)OC1(C)C
InChIInChI=1S/C28H25BO3/c1-27(2)28(3,4)32-29(31-27)24-17-30-25-14-12-22-16-21(11-13-23(22)26(24)25)20-10-9-18-7-5-6-8-19(18)15-20/h5-17H,1-4H3
InChIKeyJIHRVQCRYNJKJM-UHFFFAOYSA-N
MW420.32 g/mol
LogP6.71
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-(7-naphthalen-2-ylbenzo[e][1]benzofuran-1-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(7-naphthalen-2-ylbenzo[e][1]benzofuran-1-yl)-1,3,2-dioxaborolane (PubChem CID 176856162) has the molecular formula C28H25BO3 and a molecular weight of 420.32 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(7-naphthalen-2-ylbenzo[e][1]benzofuran-1-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(7-naphthalen-2-ylbenzo[e][1]benzofuran-1-yl)-1,3,2-dioxaborolane
PubChem CID176856162
Molecular FormulaC28H25BO3
Molecular Weight420.32 g/mol
Exact Mass420.19
IUPAC Name4,4,5,5-tetramethyl-2-(7-naphthalen-2-ylbenzo[e][1]benzofuran-1-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2coc3ccc4cc(-c5ccc6ccccc6c5)ccc4c23)OC1(C)C
InChIInChI=1S/C28H25BO3/c1-27(2)28(3,4)32-29(31-27)24-17-30-25-14-12-22-16-21(11-13-23(22)26(24)25)20-10-9-18-7-5-6-8-19(18)15-20/h5-17H,1-4H3
InChIKeyJIHRVQCRYNJKJM-UHFFFAOYSA-N
XLogP6.71
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.32
LogP ≤ 56.71
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

4,4,5,5-tetramethyl-2-(8-phenanthren-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane
CID 140946516
4,4,5,5-tetramethyl-2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane
CID 90065843
4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane
CID 164886110
4,4,5,5-tetramethyl-2-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 176598740
1-naphthalen-2-ylbenzo[e][1]benzofuran
CID 151742826
4,4,5,5-tetramethyl-2-[2,3,4,6-tetradeuterio-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane
CID 165090359
4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane
CID 133058867
4,4,5,5-tetramethyl-2-(8-phenyldibenzofuran-1-yl)-1,3,2-dioxaborolane
CID 156631285
4,5,5-trimethyl-4-methyl-2-(6-phenylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 177076716
4,4,5,5-tetramethyl-2-[6-(4-phenylnaphthalen-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(5-phenylnaphthalen-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(6-phenylnaphthalen-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
CID 165019998
4,4,5,5-tetramethyl-2-[6-(4-phenylnaphthalen-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(5-phenylnaphthalen-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
CID 165021116
2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170691108

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(7-naphthalen-2-ylbenzo[e][1]benzofuran-1-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(7-naphthalen-2-ylbenzo[e][1]benzofuran-1-yl)-1,3,2-dioxaborolane (CID 176856162) is 4,4,5,5-tetramethyl-2-(7-naphthalen-2-ylbenzo[e][1]benzofuran-1-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(7-naphthalen-2-ylbenzo[e][1]benzofuran-1-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(7-naphthalen-2-ylbenzo[e][1]benzofuran-1-yl)-1,3,2-dioxaborolane is CC1(C)OB(c2coc3ccc4cc(-c5ccc6ccccc6c5)ccc4c23)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(7-naphthalen-2-ylbenzo[e][1]benzofuran-1-yl)-1,3,2-dioxaborolane?
The InChIKey is JIHRVQCRYNJKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BO3/c1-27(2)28(3,4)32-29(31-27)24-17-30-25-14-12-22-16-21(11-13-23(22)26(24)25)20-10-9-18-7-5-6-8-19(18)15-20/h5-17H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(7-naphthalen-2-ylbenzo[e][1]benzofuran-1-yl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(7-naphthalen-2-ylbenzo[e][1]benzofuran-1-yl)-1,3,2-dioxaborolane has a molecular weight of 420.32 g/mol, XLogP of 6.71, 2 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-(7-naphthalen-2-ylbenzo[e][1]benzofuran-1-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 176856162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).