(3-borono-5,5-dioctylbenzo[b][1]benzosilol-7-yl)boronic acid

C28H44B2O4Si — CID 142751906

IUPAC(3-borono-5,5-dioctylbenzo[b][1]benzosilol-7-yl)boronic acid
SMILESCCCCCCCC[Si]1(CCCCCCCC)c2cc(B(O)O)ccc2-c2ccc(B(O)O)cc21
InChIInChI=1S/C28H44B2O4Si/c1-3-5-7-9-11-13-19-35(20-14-12-10-8-6-4-2)27-21-23(29(31)32)15-17-25(27)26-18-16-24(30(33)34)22-28(26)35/h15-18,21-22,31-34H,3-14,19-20H2,1-2H3
InChIKeyQQKMXZQCGIJUCJ-UHFFFAOYSA-N
MW494.37 g/mol
LogP3.31
Rot. Bonds16

About (3-borono-5,5-dioctylbenzo[b][1]benzosilol-7-yl)boronic acid

(3-borono-5,5-dioctylbenzo[b][1]benzosilol-7-yl)boronic acid (PubChem CID 142751906) has the molecular formula C28H44B2O4Si and a molecular weight of 494.37 g/mol. Its IUPAC name is (3-borono-5,5-dioctylbenzo[b][1]benzosilol-7-yl)boronic acid.

Molecular Properties

Compound Name(3-borono-5,5-dioctylbenzo[b][1]benzosilol-7-yl)boronic acid
PubChem CID142751906
Molecular FormulaC28H44B2O4Si
Molecular Weight494.37 g/mol
Exact Mass494.32
IUPAC Name(3-borono-5,5-dioctylbenzo[b][1]benzosilol-7-yl)boronic acid
SMILESCCCCCCCC[Si]1(CCCCCCCC)c2cc(B(O)O)ccc2-c2ccc(B(O)O)cc21
InChIInChI=1S/C28H44B2O4Si/c1-3-5-7-9-11-13-19-35(20-14-12-10-8-6-4-2)27-21-23(29(31)32)15-17-25(27)26-18-16-24(30(33)34)22-28(26)35/h15-18,21-22,31-34H,3-14,19-20H2,1-2H3
InChIKeyQQKMXZQCGIJUCJ-UHFFFAOYSA-N
XLogP3.31
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.37
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,7-diiodo-5,5-dioctylbenzo[b][1]benzosilole
CID 58992262
5,5-dibutyl-3,7-diiodobenzo[b][1]benzosilole
CID 58992237
(4-ethylphenyl)boronic acid;octane
CID 165134887
(3-iodo-4-octylphenyl)boronic acid
CID 153325549
(3-fluoro-4-nonylphenyl)boronic acid
CID 66879918
2-bromo-5-[3-(5-bromo-4-hexylthiophen-2-yl)-5,5-dihexylbenzo[b][1]benzosilol-7-yl]-3-methylthiophene
CID 123709589
3,7-dibromo-2,8-dimethoxy-5,5-dioctylbenzo[b][1]benzosilole
CID 122227107
(7,8-dioctyl-9H-fluoren-2-yl)boronic acid
CID 141103230
[3-(heptoxymethyl)phenyl]boronic acid
CID 54971032
3,8-difluoro-5,5,10,10-tetrahexyl-[1]benzosilolo[3,2-b][1]benzosilole
CID 86016129
[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
CID 86228244
[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
CID 91666305

Frequently Asked Questions

What is the IUPAC name of (3-borono-5,5-dioctylbenzo[b][1]benzosilol-7-yl)boronic acid?
The IUPAC name of (3-borono-5,5-dioctylbenzo[b][1]benzosilol-7-yl)boronic acid (CID 142751906) is (3-borono-5,5-dioctylbenzo[b][1]benzosilol-7-yl)boronic acid.
What is the SMILES notation for (3-borono-5,5-dioctylbenzo[b][1]benzosilol-7-yl)boronic acid?
The canonical SMILES for (3-borono-5,5-dioctylbenzo[b][1]benzosilol-7-yl)boronic acid is CCCCCCCC[Si]1(CCCCCCCC)c2cc(B(O)O)ccc2-c2ccc(B(O)O)cc21.
What is the InChIKey of (3-borono-5,5-dioctylbenzo[b][1]benzosilol-7-yl)boronic acid?
The InChIKey is QQKMXZQCGIJUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44B2O4Si/c1-3-5-7-9-11-13-19-35(20-14-12-10-8-6-4-2)27-21-23(29(31)32)15-17-25(27)26-18-16-24(30(33)34)22-28(26)35/h15-18,21-22,31-34H,3-14,19-20H2,1-2H3.
What are the key properties of (3-borono-5,5-dioctylbenzo[b][1]benzosilol-7-yl)boronic acid?
(3-borono-5,5-dioctylbenzo[b][1]benzosilol-7-yl)boronic acid has a molecular weight of 494.37 g/mol, XLogP of 3.31, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-borono-5,5-dioctylbenzo[b][1]benzosilol-7-yl)boronic acid is sourced from PubChem (CID 142751906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).