[diacetyloxy-(2,4,6-trimethylphenyl)plumbyl] acetate;(2,4,6-trimethylphenyl)boronic acid

C24H33BO8Pb — CID 158876904

IUPAC[diacetyloxy-(2,4,6-trimethylphenyl)plumbyl] acetate;(2,4,6-trimethylphenyl)boronic acid
SMILESCC(=O)O[Pb](OC(C)=O)(OC(C)=O)c1c(C)cc(C)cc1C.Cc1cc(C)c(B(O)O)c(C)c1
InChIInChI=1S/C9H13BO2.C9H11.3C2H4O2.Pb/c1-6-4-7(2)9(10(11)12)8(3)5-6;1-7-4-8(2)6-9(3)5-7;3*1-2(3)4;/h4-5,11-12H,1-3H3;4-5H,1-3H3;3*1H3,(H,3,4);/q;;;;;+3/p-3
InChIKeyJCNYSJAEEZQBPM-UHFFFAOYSA-K
MW667.53 g/mol
LogP1.74
Rot. Bonds5

About [diacetyloxy-(2,4,6-trimethylphenyl)plumbyl] acetate;(2,4,6-trimethylphenyl)boronic acid

[diacetyloxy-(2,4,6-trimethylphenyl)plumbyl] acetate;(2,4,6-trimethylphenyl)boronic acid (PubChem CID 158876904) has the molecular formula C24H33BO8Pb and a molecular weight of 667.53 g/mol. Its IUPAC name is [diacetyloxy-(2,4,6-trimethylphenyl)plumbyl] acetate;(2,4,6-trimethylphenyl)boronic acid.

Molecular Properties

Compound Name[diacetyloxy-(2,4,6-trimethylphenyl)plumbyl] acetate;(2,4,6-trimethylphenyl)boronic acid
PubChem CID158876904
Molecular FormulaC24H33BO8Pb
Molecular Weight667.53 g/mol
Exact Mass668.20
IUPAC Name[diacetyloxy-(2,4,6-trimethylphenyl)plumbyl] acetate;(2,4,6-trimethylphenyl)boronic acid
SMILESCC(=O)O[Pb](OC(C)=O)(OC(C)=O)c1c(C)cc(C)cc1C.Cc1cc(C)c(B(O)O)c(C)c1
InChIInChI=1S/C9H13BO2.C9H11.3C2H4O2.Pb/c1-6-4-7(2)9(10(11)12)8(3)5-6;1-7-4-8(2)6-9(3)5-7;3*1-2(3)4;/h4-5,11-12H,1-3H3;4-5H,1-3H3;3*1H3,(H,3,4);/q;;;;;+3/p-3
InChIKeyJCNYSJAEEZQBPM-UHFFFAOYSA-K
XLogP1.74
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.53
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 [diacetyloxy-(2,4,6-trimethylphenyl)plumbyl] acetate;(2,4,6-trimethylphenyl)boronic acid?
The IUPAC name of [diacetyloxy-(2,4,6-trimethylphenyl)plumbyl] acetate;(2,4,6-trimethylphenyl)boronic acid (CID 158876904) is [diacetyloxy-(2,4,6-trimethylphenyl)plumbyl] acetate;(2,4,6-trimethylphenyl)boronic acid.
What is the SMILES notation for [diacetyloxy-(2,4,6-trimethylphenyl)plumbyl] acetate;(2,4,6-trimethylphenyl)boronic acid?
The canonical SMILES for [diacetyloxy-(2,4,6-trimethylphenyl)plumbyl] acetate;(2,4,6-trimethylphenyl)boronic acid is CC(=O)O[Pb](OC(C)=O)(OC(C)=O)c1c(C)cc(C)cc1C.Cc1cc(C)c(B(O)O)c(C)c1.
What is the InChIKey of [diacetyloxy-(2,4,6-trimethylphenyl)plumbyl] acetate;(2,4,6-trimethylphenyl)boronic acid?
The InChIKey is JCNYSJAEEZQBPM-UHFFFAOYSA-K. The full InChI is InChI=1S/C9H13BO2.C9H11.3C2H4O2.Pb/c1-6-4-7(2)9(10(11)12)8(3)5-6;1-7-4-8(2)6-9(3)5-7;3*1-2(3)4;/h4-5,11-12H,1-3H3;4-5H,1-3H3;3*1H3,(H,3,4);/q;;;;;+3/p-3.
What are the key properties of [diacetyloxy-(2,4,6-trimethylphenyl)plumbyl] acetate;(2,4,6-trimethylphenyl)boronic acid?
[diacetyloxy-(2,4,6-trimethylphenyl)plumbyl] acetate;(2,4,6-trimethylphenyl)boronic acid has a molecular weight of 667.53 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [diacetyloxy-(2,4,6-trimethylphenyl)plumbyl] acetate;(2,4,6-trimethylphenyl)boronic acid is sourced from PubChem (CID 158876904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).