2-(5-dibenzofuran-4-yl-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C26H23BO3S — CID 177094658

IUPAC2-(5-dibenzofuran-4-yl-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc3cc(-c4cccc5c4oc4ccccc45)ccc3s2)OC1(C)C
InChIInChI=1S/C26H23BO3S/c1-25(2)26(3,4)30-27(29-25)23-15-17-14-16(12-13-22(17)31-23)18-9-7-10-20-19-8-5-6-11-21(19)28-24(18)20/h5-15H,1-4H3
InChIKeyLDMUDKAXBAJFPS-UHFFFAOYSA-N
MW426.35 g/mol
LogP6.77
Rot. Bonds2

About 2-(5-dibenzofuran-4-yl-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(5-dibenzofuran-4-yl-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 177094658) has the molecular formula C26H23BO3S and a molecular weight of 426.35 g/mol. Its IUPAC name is 2-(5-dibenzofuran-4-yl-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(5-dibenzofuran-4-yl-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID177094658
Molecular FormulaC26H23BO3S
Molecular Weight426.35 g/mol
Exact Mass426.15
IUPAC Name2-(5-dibenzofuran-4-yl-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc3cc(-c4cccc5c4oc4ccccc45)ccc3s2)OC1(C)C
InChIInChI=1S/C26H23BO3S/c1-25(2)26(3,4)30-27(29-25)23-15-17-14-16(12-13-22(17)31-23)18-9-7-10-20-19-8-5-6-11-21(19)28-24(18)20/h5-15H,1-4H3
InChIKeyLDMUDKAXBAJFPS-UHFFFAOYSA-N
XLogP6.77
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.35
LogP ≤ 56.77
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-[4-[1-(1-dibenzofuran-4-yldibenzofuran-4-yl)dibenzofuran-4-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 149342660
2-(5-bromo-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176902783
4,4,5,5-tetramethyl-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,2-dioxaborolane
CID 164808595
4,4,5,5-tetramethyl-2-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 176598740
N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
CID 123270176
4,4,5,5-tetramethyl-2-(1-phenylnaphtho[1,2-b][1]benzofuran-6-yl)-1,3,2-dioxaborolane
CID 176853425
4-(11-dibenzofuran-4-yl-6,7-dimethyltriphenylen-2-yl)dibenzofuran
CID 144568493
4,4,5,5-tetramethyl-2-(2-naphtho[2,3-b][1]benzofuran-9-ylphenyl)-1,3,2-dioxaborolane
CID 152830256
4-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)dibenzofuran
CID 87688488
4-(9-phenanthren-2-ylchrysen-3-yl)dibenzofuran
CID 118520836
4,4,5,5-tetramethyl-2-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-17-yl)-1,3,2-dioxaborolane
CID 174079232
4-bromodibenzofuran;2-(3-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;methane;iodide
CID 159504948

Frequently Asked Questions

What is the IUPAC name of 2-(5-dibenzofuran-4-yl-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(5-dibenzofuran-4-yl-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 177094658) is 2-(5-dibenzofuran-4-yl-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(5-dibenzofuran-4-yl-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(5-dibenzofuran-4-yl-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc3cc(-c4cccc5c4oc4ccccc45)ccc3s2)OC1(C)C.
What is the InChIKey of 2-(5-dibenzofuran-4-yl-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is LDMUDKAXBAJFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BO3S/c1-25(2)26(3,4)30-27(29-25)23-15-17-14-16(12-13-22(17)31-23)18-9-7-10-20-19-8-5-6-11-21(19)28-24(18)20/h5-15H,1-4H3.
What are the key properties of 2-(5-dibenzofuran-4-yl-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(5-dibenzofuran-4-yl-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 426.35 g/mol, XLogP of 6.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-dibenzofuran-4-yl-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 177094658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).