1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyridine-2,2,6,6-tetrol;ethane

C20H32BNO6 — CID 144736347

IUPAC1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyridine-2,2,6,6-tetrol;ethane
SMILESCC.CC1(C)OB(C2=CC(O)(O)N(Cc3ccccc3)C(O)(O)C2)OC1(C)C
InChIInChI=1S/C18H26BNO6.C2H6/c1-15(2)16(3,4)26-19(25-15)14-10-17(21,22)20(18(23,24)11-14)12-13-8-6-5-7-9-13;1-2/h5-10,21-24H,11-12H2,1-4H3;1-2H3
InChIKeyHIIKBOYFIJGZGV-UHFFFAOYSA-N
MW393.29 g/mol
LogP1.75
Rot. Bonds3

About 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyridine-2,2,6,6-tetrol;ethane

1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyridine-2,2,6,6-tetrol;ethane (PubChem CID 144736347) has the molecular formula C20H32BNO6 and a molecular weight of 393.29 g/mol. Its IUPAC name is 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyridine-2,2,6,6-tetrol;ethane.

Molecular Properties

Compound Name1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyridine-2,2,6,6-tetrol;ethane
PubChem CID144736347
Molecular FormulaC20H32BNO6
Molecular Weight393.29 g/mol
Exact Mass393.23
IUPAC Name1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyridine-2,2,6,6-tetrol;ethane
SMILESCC.CC1(C)OB(C2=CC(O)(O)N(Cc3ccccc3)C(O)(O)C2)OC1(C)C
InChIInChI=1S/C18H26BNO6.C2H6/c1-15(2)16(3,4)26-19(25-15)14-10-17(21,22)20(18(23,24)11-14)12-13-8-6-5-7-9-13;1-2/h5-10,21-24H,11-12H2,1-4H3;1-2H3
InChIKeyHIIKBOYFIJGZGV-UHFFFAOYSA-N
XLogP1.75
TPSA102.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyridine-2,2,6,6-tetrol;ethane?
The IUPAC name of 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyridine-2,2,6,6-tetrol;ethane (CID 144736347) is 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyridine-2,2,6,6-tetrol;ethane.
What is the SMILES notation for 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyridine-2,2,6,6-tetrol;ethane?
The canonical SMILES for 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyridine-2,2,6,6-tetrol;ethane is CC.CC1(C)OB(C2=CC(O)(O)N(Cc3ccccc3)C(O)(O)C2)OC1(C)C.
What is the InChIKey of 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyridine-2,2,6,6-tetrol;ethane?
The InChIKey is HIIKBOYFIJGZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO6.C2H6/c1-15(2)16(3,4)26-19(25-15)14-10-17(21,22)20(18(23,24)11-14)12-13-8-6-5-7-9-13;1-2/h5-10,21-24H,11-12H2,1-4H3;1-2H3.
What are the key properties of 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyridine-2,2,6,6-tetrol;ethane?
1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyridine-2,2,6,6-tetrol;ethane has a molecular weight of 393.29 g/mol, XLogP of 1.75, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyridine-2,2,6,6-tetrol;ethane is sourced from PubChem (CID 144736347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).