3,9-ditert-butyl-5,7-dihydroxybenzo[d][2,1,3]benzoxadiborepine

C20H26B2O3 — CID 145348638

IUPAC3,9-ditert-butyl-5,7-dihydroxybenzo[d][2,1,3]benzoxadiborepine
SMILESCC(C)(C)c1ccc2c(c1)B(O)OB(O)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C20H26B2O3/c1-19(2,3)13-7-9-15-16-10-8-14(20(4,5)6)12-18(16)22(24)25-21(23)17(15)11-13/h7-12,23-24H,1-6H3
InChIKeyRULUJXOQJAADGO-UHFFFAOYSA-N
MW336.05 g/mol
LogP2.35
Rot. Bonds

About 3,9-ditert-butyl-5,7-dihydroxybenzo[d][2,1,3]benzoxadiborepine

3,9-ditert-butyl-5,7-dihydroxybenzo[d][2,1,3]benzoxadiborepine (PubChem CID 145348638) has the molecular formula C20H26B2O3 and a molecular weight of 336.05 g/mol. Its IUPAC name is 3,9-ditert-butyl-5,7-dihydroxybenzo[d][2,1,3]benzoxadiborepine.

Molecular Properties

Compound Name3,9-ditert-butyl-5,7-dihydroxybenzo[d][2,1,3]benzoxadiborepine
PubChem CID145348638
Molecular FormulaC20H26B2O3
Molecular Weight336.05 g/mol
Exact Mass336.21
IUPAC Name3,9-ditert-butyl-5,7-dihydroxybenzo[d][2,1,3]benzoxadiborepine
SMILESCC(C)(C)c1ccc2c(c1)B(O)OB(O)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C20H26B2O3/c1-19(2,3)13-7-9-15-16-10-8-14(20(4,5)6)12-18(16)22(24)25-21(23)17(15)11-13/h7-12,23-24H,1-6H3
InChIKeyRULUJXOQJAADGO-UHFFFAOYSA-N
XLogP2.35
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.05
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,9-ditert-butyl-5,7-dihydroxybenzo[d][2,1,3]benzoxadiborepine?
The IUPAC name of 3,9-ditert-butyl-5,7-dihydroxybenzo[d][2,1,3]benzoxadiborepine (CID 145348638) is 3,9-ditert-butyl-5,7-dihydroxybenzo[d][2,1,3]benzoxadiborepine.
What is the SMILES notation for 3,9-ditert-butyl-5,7-dihydroxybenzo[d][2,1,3]benzoxadiborepine?
The canonical SMILES for 3,9-ditert-butyl-5,7-dihydroxybenzo[d][2,1,3]benzoxadiborepine is CC(C)(C)c1ccc2c(c1)B(O)OB(O)c1cc(C(C)(C)C)ccc1-2.
What is the InChIKey of 3,9-ditert-butyl-5,7-dihydroxybenzo[d][2,1,3]benzoxadiborepine?
The InChIKey is RULUJXOQJAADGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26B2O3/c1-19(2,3)13-7-9-15-16-10-8-14(20(4,5)6)12-18(16)22(24)25-21(23)17(15)11-13/h7-12,23-24H,1-6H3.
What are the key properties of 3,9-ditert-butyl-5,7-dihydroxybenzo[d][2,1,3]benzoxadiborepine?
3,9-ditert-butyl-5,7-dihydroxybenzo[d][2,1,3]benzoxadiborepine has a molecular weight of 336.05 g/mol, XLogP of 2.35, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-ditert-butyl-5,7-dihydroxybenzo[d][2,1,3]benzoxadiborepine is sourced from PubChem (CID 145348638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).