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

C26H25BO3 — CID 177094722

IUPAC2-(3,5-diphenyl-1-benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2oc3ccc(-c4ccccc4)cc3c2-c2ccccc2)OC1(C)C
InChIInChI=1S/C26H25BO3/c1-25(2)26(3,4)30-27(29-25)24-23(19-13-9-6-10-14-19)21-17-20(15-16-22(21)28-24)18-11-7-5-8-12-18/h5-17H,1-4H3
InChIKeyVKDFETOXMCVXKE-UHFFFAOYSA-N
MW396.30 g/mol
LogP6.07
Rot. Bonds3

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

2-(3,5-diphenyl-1-benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 177094722) has the molecular formula C26H25BO3 and a molecular weight of 396.30 g/mol. Its IUPAC name is 2-(3,5-diphenyl-1-benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3,5-diphenyl-1-benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID177094722
Molecular FormulaC26H25BO3
Molecular Weight396.30 g/mol
Exact Mass396.19
IUPAC Name2-(3,5-diphenyl-1-benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2oc3ccc(-c4ccccc4)cc3c2-c2ccccc2)OC1(C)C
InChIInChI=1S/C26H25BO3/c1-25(2)26(3,4)30-27(29-25)24-23(19-13-9-6-10-14-19)21-17-20(15-16-22(21)28-24)18-11-7-5-8-12-18/h5-17H,1-4H3
InChIKeyVKDFETOXMCVXKE-UHFFFAOYSA-N
XLogP6.07
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.30
LogP ≤ 56.07
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-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-1-benzofuran-2-yl]-1,3,2-dioxaborolane
CID 177272003
4,4,5,5-tetramethyl-2-(7-phenyldibenzofuran-2-yl)-1,3,2-dioxaborolane
CID 168795820
4,4,5,5-tetramethyl-2-[4-(8-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,2-dioxaborolane
CID 163974886
2-(3-dibenzofuran-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140828348
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-(3-chloro-7-phenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174098358
3,6-bis(4-phenylphenyl)-9-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
CID 156710666
2-[3-(3,5-diphenylphenyl)-5-(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140863932
2-[3,5-bis(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123189589
2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one
CID 176758625
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 2-(3,5-diphenyl-1-benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3,5-diphenyl-1-benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 177094722) is 2-(3,5-diphenyl-1-benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3,5-diphenyl-1-benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3,5-diphenyl-1-benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2oc3ccc(-c4ccccc4)cc3c2-c2ccccc2)OC1(C)C.
What is the InChIKey of 2-(3,5-diphenyl-1-benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is VKDFETOXMCVXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BO3/c1-25(2)26(3,4)30-27(29-25)24-23(19-13-9-6-10-14-19)21-17-20(15-16-22(21)28-24)18-11-7-5-8-12-18/h5-17H,1-4H3.
What are the key properties of 2-(3,5-diphenyl-1-benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3,5-diphenyl-1-benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 396.30 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diphenyl-1-benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 177094722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).