1,1,2-triphenyloctoxyboronic acid

C26H31BO3 — CID 70257152

IUPAC1,1,2-triphenyloctoxyboronic acid
SMILESCCCCCCC(c1ccccc1)C(OB(O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H31BO3/c1-2-3-4-14-21-25(22-15-8-5-9-16-22)26(30-27(28)29,23-17-10-6-11-18-23)24-19-12-7-13-20-24/h5-13,15-20,25,28-29H,2-4,14,21H2,1H3
InChIKeyKHEYGMQWJVGSQJ-UHFFFAOYSA-N
MW402.34 g/mol
LogP5.67
Rot. Bonds11

About 1,1,2-triphenyloctoxyboronic acid

1,1,2-triphenyloctoxyboronic acid (PubChem CID 70257152) has the molecular formula C26H31BO3 and a molecular weight of 402.34 g/mol. Its IUPAC name is 1,1,2-triphenyloctoxyboronic acid.

Molecular Properties

Compound Name1,1,2-triphenyloctoxyboronic acid
PubChem CID70257152
Molecular FormulaC26H31BO3
Molecular Weight402.34 g/mol
Exact Mass402.24
IUPAC Name1,1,2-triphenyloctoxyboronic acid
SMILESCCCCCCC(c1ccccc1)C(OB(O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H31BO3/c1-2-3-4-14-21-25(22-15-8-5-9-16-22)26(30-27(28)29,23-17-10-6-11-18-23)24-19-12-7-13-20-24/h5-13,15-20,25,28-29H,2-4,14,21H2,1H3
InChIKeyKHEYGMQWJVGSQJ-UHFFFAOYSA-N
XLogP5.67
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.34
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

sodium;hydride;1,1,2-triphenylbutoxyboronic acid
CID 173273696
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1,1,2-triphenylhexadecylphosphane;hydrochloride
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2-hydroxy-2,3-diphenyloctadecanoic acid
CID 70385778
2-(1,1,2-triphenylhexoxy)acetic acid
CID 175075419
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CID 152553562
(2-chloro-2-methylundecan-3-yl)benzene
CID 151297079
2,2-dichloroundecan-3-ylbenzene
CID 151571814
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3-ethyl-4-phenyloctadecan-3-amine;hydrochloride
CID 173426899

Frequently Asked Questions

What is the IUPAC name of 1,1,2-triphenyloctoxyboronic acid?
The IUPAC name of 1,1,2-triphenyloctoxyboronic acid (CID 70257152) is 1,1,2-triphenyloctoxyboronic acid.
What is the SMILES notation for 1,1,2-triphenyloctoxyboronic acid?
The canonical SMILES for 1,1,2-triphenyloctoxyboronic acid is CCCCCCC(c1ccccc1)C(OB(O)O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,1,2-triphenyloctoxyboronic acid?
The InChIKey is KHEYGMQWJVGSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BO3/c1-2-3-4-14-21-25(22-15-8-5-9-16-22)26(30-27(28)29,23-17-10-6-11-18-23)24-19-12-7-13-20-24/h5-13,15-20,25,28-29H,2-4,14,21H2,1H3.
What are the key properties of 1,1,2-triphenyloctoxyboronic acid?
1,1,2-triphenyloctoxyboronic acid has a molecular weight of 402.34 g/mol, XLogP of 5.67, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-triphenyloctoxyboronic acid is sourced from PubChem (CID 70257152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).