2-(3-chloro-7-phenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C24H22BClO3 — CID 174098358

IUPAC2-(3-chloro-7-phenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(Cl)cc3oc4cc(-c5ccccc5)ccc4c23)OC1(C)C
InChIInChI=1S/C24H22BClO3/c1-23(2)24(3,4)29-25(28-23)19-13-17(26)14-21-22(19)18-11-10-16(12-20(18)27-21)15-8-6-5-7-9-15/h5-14H,1-4H3
InChIKeyOJSXALLTVZPYIB-UHFFFAOYSA-N
MW404.70 g/mol
LogP6.21
Rot. Bonds2

About 2-(3-chloro-7-phenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3-chloro-7-phenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 174098358) has the molecular formula C24H22BClO3 and a molecular weight of 404.70 g/mol. Its IUPAC name is 2-(3-chloro-7-phenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-chloro-7-phenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID174098358
Molecular FormulaC24H22BClO3
Molecular Weight404.70 g/mol
Exact Mass404.14
IUPAC Name2-(3-chloro-7-phenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(Cl)cc3oc4cc(-c5ccccc5)ccc4c23)OC1(C)C
InChIInChI=1S/C24H22BClO3/c1-23(2)24(3,4)29-25(28-23)19-13-17(26)14-21-22(19)18-11-10-16(12-20(18)27-21)15-8-6-5-7-9-15/h5-14H,1-4H3
InChIKeyOJSXALLTVZPYIB-UHFFFAOYSA-N
XLogP6.21
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.70
LogP ≤ 56.21
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-phenyldibenzofuran-1-yl)-1,3,2-dioxaborolane
CID 156631285
4,4,5,5-tetramethyl-2-(7-phenyldibenzofuran-2-yl)-1,3,2-dioxaborolane
CID 168795820
2-(3-chloronaphtho[3,2-b][1]benzofuran-11-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162703708
4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-1-benzofuran-2-yl]-1,3,2-dioxaborolane
CID 177272003
2-(3,5-diphenyl-1-benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177094722
CID 160737271
CID 160737271
4,4,5,5-tetramethyl-2-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 122382855
2-(1,2-diphenylbenzo[e][1]benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176753870
2,4-diphenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-3-yl]-1,3,5-triazine
CID 166009424
4,4,5,5-tetramethyl-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,2-dioxaborolane
CID 164808595
2-[9-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174110681
7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 168785594

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-7-phenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-chloro-7-phenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 174098358) is 2-(3-chloro-7-phenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-chloro-7-phenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-chloro-7-phenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc(Cl)cc3oc4cc(-c5ccccc5)ccc4c23)OC1(C)C.
What is the InChIKey of 2-(3-chloro-7-phenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is OJSXALLTVZPYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BClO3/c1-23(2)24(3,4)29-25(28-23)19-13-17(26)14-21-22(19)18-11-10-16(12-20(18)27-21)15-8-6-5-7-9-15/h5-14H,1-4H3.
What are the key properties of 2-(3-chloro-7-phenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3-chloro-7-phenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 404.70 g/mol, XLogP of 6.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-7-phenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 174098358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).