1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]quinoline

C21H20BNO3 — CID 166502504

IUPAC1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]quinoline
SMILESCC1(C)OB(c2cccc3oc4nc5ccccc5cc4c23)OC1(C)C
InChIInChI=1S/C21H20BNO3/c1-20(2)21(3,4)26-22(25-20)15-9-7-11-17-18(15)14-12-13-8-5-6-10-16(13)23-19(14)24-17/h5-12H,1-4H3
InChIKeyMCABZMCMXPWBRV-UHFFFAOYSA-N
MW345.21 g/mol
LogP4.43
Rot. Bonds1

About 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]quinoline

1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]quinoline (PubChem CID 166502504) has the molecular formula C21H20BNO3 and a molecular weight of 345.21 g/mol. Its IUPAC name is 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]quinoline.

Molecular Properties

Compound Name1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]quinoline
PubChem CID166502504
Molecular FormulaC21H20BNO3
Molecular Weight345.21 g/mol
Exact Mass345.15
IUPAC Name1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]quinoline
SMILESCC1(C)OB(c2cccc3oc4nc5ccccc5cc4c23)OC1(C)C
InChIInChI=1S/C21H20BNO3/c1-20(2)21(3,4)26-22(25-20)15-9-7-11-17-18(15)14-12-13-8-5-6-10-16(13)23-19(14)24-17/h5-12H,1-4H3
InChIKeyMCABZMCMXPWBRV-UHFFFAOYSA-N
XLogP4.43
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 54.43
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

4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane
CID 133058867
4,4,5,5-tetramethyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,2-dioxaborolane
CID 153437831
4,4,5,5-tetramethyl-2-(8-phenyldibenzofuran-1-yl)-1,3,2-dioxaborolane
CID 156631285
4,4,5,5-tetramethyl-2-(8-phenanthren-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane
CID 140946516
4,4,5,5-tetramethyl-2-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-1,3,2-dioxaborolane
CID 164569154
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-c]pyridine
CID 168785088
4,4,5,5-tetramethyl-2-perylen-1-yl-1,3,2-dioxaborolane
CID 171780177
4,4,5,5-tetramethyl-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,2-dioxaborolane
CID 164808595
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-ol
CID 157328248
CID 161053768
CID 161053768
4,4,5,5-tetramethyl-2-(1-phenylnaphtho[1,2-b][1]benzofuran-6-yl)-1,3,2-dioxaborolane
CID 176853425
2-(10-fluoronaphtho[2,1-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177271320

Frequently Asked Questions

What is the IUPAC name of 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]quinoline?
The IUPAC name of 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]quinoline (CID 166502504) is 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]quinoline.
What is the SMILES notation for 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]quinoline?
The canonical SMILES for 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]quinoline is CC1(C)OB(c2cccc3oc4nc5ccccc5cc4c23)OC1(C)C.
What is the InChIKey of 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]quinoline?
The InChIKey is MCABZMCMXPWBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BNO3/c1-20(2)21(3,4)26-22(25-20)15-9-7-11-17-18(15)14-12-13-8-5-6-10-16(13)23-19(14)24-17/h5-12H,1-4H3.
What are the key properties of 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]quinoline?
1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]quinoline has a molecular weight of 345.21 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]quinoline is sourced from PubChem (CID 166502504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).