2-[3,5-bis(1-benzofuran-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C28H25BO4 — CID 144661040

IUPAC2-[3,5-bis(1-benzofuran-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(-c3cc4ccccc4o3)cc(-c3cc4ccccc4o3)c2)OC1(C)C
InChIInChI=1S/C28H25BO4/c1-27(2)28(3,4)33-29(32-27)22-14-20(25-16-18-9-5-7-11-23(18)30-25)13-21(15-22)26-17-19-10-6-8-12-24(19)31-26/h5-17H,1-4H3
InChIKeyGCWNLKOLOKEFEQ-UHFFFAOYSA-N
MW436.32 g/mol
LogP6.81
Rot. Bonds3

About 2-[3,5-bis(1-benzofuran-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3,5-bis(1-benzofuran-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 144661040) has the molecular formula C28H25BO4 and a molecular weight of 436.32 g/mol. Its IUPAC name is 2-[3,5-bis(1-benzofuran-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3,5-bis(1-benzofuran-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID144661040
Molecular FormulaC28H25BO4
Molecular Weight436.32 g/mol
Exact Mass436.18
IUPAC Name2-[3,5-bis(1-benzofuran-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(-c3cc4ccccc4o3)cc(-c3cc4ccccc4o3)c2)OC1(C)C
InChIInChI=1S/C28H25BO4/c1-27(2)28(3,4)33-29(32-27)22-14-20(25-16-18-9-5-7-11-23(18)30-25)13-21(15-22)26-17-19-10-6-8-12-24(19)31-26/h5-17H,1-4H3
InChIKeyGCWNLKOLOKEFEQ-UHFFFAOYSA-N
XLogP6.81
TPSA44.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.32
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[7-(1-benzofuran-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177271958
2-[3,5-bis(3,5-diphenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140797005
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-(3,5-diphenylphenyl)-5-(3-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140796929
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 1-benzofuran-2-carboxylate
CID 68716354
4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane
CID 139146026
4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyridine
CID 70847694
4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane
CID 164886110
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-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane
CID 90065843

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(1-benzofuran-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3,5-bis(1-benzofuran-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 144661040) is 2-[3,5-bis(1-benzofuran-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3,5-bis(1-benzofuran-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3,5-bis(1-benzofuran-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc(-c3cc4ccccc4o3)cc(-c3cc4ccccc4o3)c2)OC1(C)C.
What is the InChIKey of 2-[3,5-bis(1-benzofuran-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is GCWNLKOLOKEFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BO4/c1-27(2)28(3,4)33-29(32-27)22-14-20(25-16-18-9-5-7-11-23(18)30-25)13-21(15-22)26-17-19-10-6-8-12-24(19)31-26/h5-17H,1-4H3.
What are the key properties of 2-[3,5-bis(1-benzofuran-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3,5-bis(1-benzofuran-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 436.32 g/mol, XLogP of 6.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(1-benzofuran-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 144661040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).