6,6,6-tris(4-chlorophenyl)hexoxyboronic acid

C24H24BCl3O3 — CID 172634152

IUPAC6,6,6-tris(4-chlorophenyl)hexoxyboronic acid
SMILESOB(O)OCCCCCC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H24BCl3O3/c26-21-10-4-18(5-11-21)24(19-6-12-22(27)13-7-19,20-8-14-23(28)15-9-20)16-2-1-3-17-31-25(29)30/h4-15,29-30H,1-3,16-17H2
InChIKeyMKFQHHQRHPSHKV-UHFFFAOYSA-N
MW477.62 g/mol
LogP6.53
Rot. Bonds10

About 6,6,6-tris(4-chlorophenyl)hexoxyboronic acid

6,6,6-tris(4-chlorophenyl)hexoxyboronic acid (PubChem CID 172634152) has the molecular formula C24H24BCl3O3 and a molecular weight of 477.62 g/mol. Its IUPAC name is 6,6,6-tris(4-chlorophenyl)hexoxyboronic acid.

Molecular Properties

Compound Name6,6,6-tris(4-chlorophenyl)hexoxyboronic acid
PubChem CID172634152
Molecular FormulaC24H24BCl3O3
Molecular Weight477.62 g/mol
Exact Mass476.09
IUPAC Name6,6,6-tris(4-chlorophenyl)hexoxyboronic acid
SMILESOB(O)OCCCCCC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H24BCl3O3/c26-21-10-4-18(5-11-21)24(19-6-12-22(27)13-7-19,20-8-14-23(28)15-9-20)16-2-1-3-17-31-25(29)30/h4-15,29-30H,1-3,16-17H2
InChIKeyMKFQHHQRHPSHKV-UHFFFAOYSA-N
XLogP6.53
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.62
LogP ≤ 56.53
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-tris(4-chlorophenyl)hexoxyboronic acid?
The IUPAC name of 6,6,6-tris(4-chlorophenyl)hexoxyboronic acid (CID 172634152) is 6,6,6-tris(4-chlorophenyl)hexoxyboronic acid.
What is the SMILES notation for 6,6,6-tris(4-chlorophenyl)hexoxyboronic acid?
The canonical SMILES for 6,6,6-tris(4-chlorophenyl)hexoxyboronic acid is OB(O)OCCCCCC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 6,6,6-tris(4-chlorophenyl)hexoxyboronic acid?
The InChIKey is MKFQHHQRHPSHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BCl3O3/c26-21-10-4-18(5-11-21)24(19-6-12-22(27)13-7-19,20-8-14-23(28)15-9-20)16-2-1-3-17-31-25(29)30/h4-15,29-30H,1-3,16-17H2.
What are the key properties of 6,6,6-tris(4-chlorophenyl)hexoxyboronic acid?
6,6,6-tris(4-chlorophenyl)hexoxyboronic acid has a molecular weight of 477.62 g/mol, XLogP of 6.53, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-tris(4-chlorophenyl)hexoxyboronic acid is sourced from PubChem (CID 172634152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).