4,4,5,5-tetramethyl-2-(7-phenyl-1-benzofuran-2-yl)-1,3,2-dioxaborolane

C20H21BO3 — CID 140898384

IUPAC4,4,5,5-tetramethyl-2-(7-phenyl-1-benzofuran-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc3cccc(-c4ccccc4)c3o2)OC1(C)C
InChIInChI=1S/C20H21BO3/c1-19(2)20(3,4)24-21(23-19)17-13-15-11-8-12-16(18(15)22-17)14-9-6-5-7-10-14/h5-13H,1-4H3
InChIKeyDJSDOMCGHUELSH-UHFFFAOYSA-N
MW320.20 g/mol
LogP4.40
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-(7-phenyl-1-benzofuran-2-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(7-phenyl-1-benzofuran-2-yl)-1,3,2-dioxaborolane (PubChem CID 140898384) has the molecular formula C20H21BO3 and a molecular weight of 320.20 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(7-phenyl-1-benzofuran-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(7-phenyl-1-benzofuran-2-yl)-1,3,2-dioxaborolane
PubChem CID140898384
Molecular FormulaC20H21BO3
Molecular Weight320.20 g/mol
Exact Mass320.16
IUPAC Name4,4,5,5-tetramethyl-2-(7-phenyl-1-benzofuran-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc3cccc(-c4ccccc4)c3o2)OC1(C)C
InChIInChI=1S/C20H21BO3/c1-19(2)20(3,4)24-21(23-19)17-13-15-11-8-12-16(18(15)22-17)14-9-6-5-7-10-14/h5-13H,1-4H3
InChIKeyDJSDOMCGHUELSH-UHFFFAOYSA-N
XLogP4.40
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 54.40
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-(1-phenylnaphtho[1,2-b][1]benzofuran-6-yl)-1,3,2-dioxaborolane
CID 176853425
4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
2-(4,6-diphenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156803724
4,4,5,5-tetramethyl-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,2-dioxaborolane
CID 164808595
4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 162429693
2-(4-anthracen-1-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175317560
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-[6-[2-(2-phenylphenyl)phenyl]naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-[3-(2-phenylphenyl)phenyl]naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-[3-(4-phenylphenyl)phenyl]naphthalen-2-yl]-1,3,2-dioxaborolane
CID 165007467
2-phenyl-4-(4-phenylphenyl)-6-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 142748669
2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 67486374
2-phenyl-4-(4-phenylphenyl)-6-[6-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]pyrimidine
CID 148616006
2-[4-[1-(1-dibenzofuran-1-yldibenzofuran-4-yl)dibenzofuran-4-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161002794

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(7-phenyl-1-benzofuran-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(7-phenyl-1-benzofuran-2-yl)-1,3,2-dioxaborolane (CID 140898384) is 4,4,5,5-tetramethyl-2-(7-phenyl-1-benzofuran-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(7-phenyl-1-benzofuran-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(7-phenyl-1-benzofuran-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(c2cc3cccc(-c4ccccc4)c3o2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(7-phenyl-1-benzofuran-2-yl)-1,3,2-dioxaborolane?
The InChIKey is DJSDOMCGHUELSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BO3/c1-19(2)20(3,4)24-21(23-19)17-13-15-11-8-12-16(18(15)22-17)14-9-6-5-7-10-14/h5-13H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(7-phenyl-1-benzofuran-2-yl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(7-phenyl-1-benzofuran-2-yl)-1,3,2-dioxaborolane has a molecular weight of 320.20 g/mol, XLogP of 4.40, 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-phenyl-1-benzofuran-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 140898384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).