4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzofuran-9-yl-1,3,2-dioxaborolane

C22H21BO3 — CID 140853408

IUPAC4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzofuran-9-yl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3cc4oc5ccccc5c4cc3c2)OC1(C)C
InChIInChI=1S/C22H21BO3/c1-21(2)22(3,4)26-23(25-21)16-10-9-14-13-20-18(12-15(14)11-16)17-7-5-6-8-19(17)24-20/h5-13H,1-4H3
InChIKeyIUNHHFLCLGOFLI-UHFFFAOYSA-N
MW344.22 g/mol
LogP5.04
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzofuran-9-yl-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzofuran-9-yl-1,3,2-dioxaborolane (PubChem CID 140853408) has the molecular formula C22H21BO3 and a molecular weight of 344.22 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzofuran-9-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzofuran-9-yl-1,3,2-dioxaborolane
PubChem CID140853408
Molecular FormulaC22H21BO3
Molecular Weight344.22 g/mol
Exact Mass344.16
IUPAC Name4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzofuran-9-yl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3cc4oc5ccccc5c4cc3c2)OC1(C)C
InChIInChI=1S/C22H21BO3/c1-21(2)22(3,4)26-23(25-21)16-10-9-14-13-20-18(12-15(14)11-16)17-7-5-6-8-19(17)24-20/h5-13H,1-4H3
InChIKeyIUNHHFLCLGOFLI-UHFFFAOYSA-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 ≤ 500344.22
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

4,4,5,5-tetramethyl-2-naphtho[3,2-b][1]benzofuran-8-yl-1,3,2-dioxaborolane
CID 131744275
4,4,5,5-tetramethyl-2-(2-naphtho[2,3-b][1]benzofuran-9-ylphenyl)-1,3,2-dioxaborolane
CID 152830256
2-(3-dibenzofuran-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140828348
4,4,5,5-tetramethyl-2-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-1,3,2-dioxaborolane
CID 166501631
4,4,5,5-tetramethyl-2-(8-naphtho[1,2-b][1]benzofuran-8-yldibenzofuran-3-yl)-1,3,2-dioxaborolane
CID 163601505
4,4,5,5-tetramethyl-2-(1,3,4-trideuterionaphtho[2,3-b][1]benzofuran-2-yl)-1,3,2-dioxaborolane
CID 176840847
9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-benzo[b]carbazole
CID 151324899
4,4,5,5-tetramethyl-2-(7-phenyldibenzofuran-2-yl)-1,3,2-dioxaborolane
CID 168795820
2-[9-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174110681
4,4,5,5-tetramethyl-2-(6-naphtho[2,3-b][1]benzofuran-9-yldibenzofuran-4-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(7-naphtho[3,2-b][1]benzofuran-8-yldibenzofuran-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(8-naphtho[7,6-b][1]benzofuran-7-yldibenzofuran-3-yl)-1,3,2-dioxaborolane
CID 158464335
9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]chromen-6-one
CID 140838592
2-[4-(4-deuteriodibenzofuran-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171449572

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzofuran-9-yl-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzofuran-9-yl-1,3,2-dioxaborolane (CID 140853408) is 4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzofuran-9-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzofuran-9-yl-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzofuran-9-yl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc3cc4oc5ccccc5c4cc3c2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzofuran-9-yl-1,3,2-dioxaborolane?
The InChIKey is IUNHHFLCLGOFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BO3/c1-21(2)22(3,4)26-23(25-21)16-10-9-14-13-20-18(12-15(14)11-16)17-7-5-6-8-19(17)24-20/h5-13H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzofuran-9-yl-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzofuran-9-yl-1,3,2-dioxaborolane has a molecular weight of 344.22 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-naphtho[2,3-b][1]benzofuran-9-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 140853408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).