[4-[2,4-bis(4-boronophenyl)pentan-3-yl]phenyl]boronic acid

C23H27B3O6 — CID 153280618

IUPAC[4-[2,4-bis(4-boronophenyl)pentan-3-yl]phenyl]boronic acid
SMILESCC(c1ccc(B(O)O)cc1)C(c1ccc(B(O)O)cc1)C(C)c1ccc(B(O)O)cc1
InChIInChI=1S/C23H27B3O6/c1-15(17-3-9-20(10-4-17)24(27)28)23(19-7-13-22(14-8-19)26(31)32)16(2)18-5-11-21(12-6-18)25(29)30/h3-16,23,27-32H,1-2H3
InChIKeyLZPZTKOTEQGVME-UHFFFAOYSA-N
MW431.90 g/mol
LogP-0.58
Rot. Bonds8

About [4-[2,4-bis(4-boronophenyl)pentan-3-yl]phenyl]boronic acid

[4-[2,4-bis(4-boronophenyl)pentan-3-yl]phenyl]boronic acid (PubChem CID 153280618) has the molecular formula C23H27B3O6 and a molecular weight of 431.90 g/mol. Its IUPAC name is [4-[2,4-bis(4-boronophenyl)pentan-3-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[2,4-bis(4-boronophenyl)pentan-3-yl]phenyl]boronic acid
PubChem CID153280618
Molecular FormulaC23H27B3O6
Molecular Weight431.90 g/mol
Exact Mass432.21
IUPAC Name[4-[2,4-bis(4-boronophenyl)pentan-3-yl]phenyl]boronic acid
SMILESCC(c1ccc(B(O)O)cc1)C(c1ccc(B(O)O)cc1)C(C)c1ccc(B(O)O)cc1
InChIInChI=1S/C23H27B3O6/c1-15(17-3-9-20(10-4-17)24(27)28)23(19-7-13-22(14-8-19)26(31)32)16(2)18-5-11-21(12-6-18)25(29)30/h3-16,23,27-32H,1-2H3
InChIKeyLZPZTKOTEQGVME-UHFFFAOYSA-N
XLogP-0.58
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.90
LogP ≤ 5-0.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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 [4-[2,4-bis(4-boronophenyl)pentan-3-yl]phenyl]boronic acid?
The IUPAC name of [4-[2,4-bis(4-boronophenyl)pentan-3-yl]phenyl]boronic acid (CID 153280618) is [4-[2,4-bis(4-boronophenyl)pentan-3-yl]phenyl]boronic acid.
What is the SMILES notation for [4-[2,4-bis(4-boronophenyl)pentan-3-yl]phenyl]boronic acid?
The canonical SMILES for [4-[2,4-bis(4-boronophenyl)pentan-3-yl]phenyl]boronic acid is CC(c1ccc(B(O)O)cc1)C(c1ccc(B(O)O)cc1)C(C)c1ccc(B(O)O)cc1.
What is the InChIKey of [4-[2,4-bis(4-boronophenyl)pentan-3-yl]phenyl]boronic acid?
The InChIKey is LZPZTKOTEQGVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27B3O6/c1-15(17-3-9-20(10-4-17)24(27)28)23(19-7-13-22(14-8-19)26(31)32)16(2)18-5-11-21(12-6-18)25(29)30/h3-16,23,27-32H,1-2H3.
What are the key properties of [4-[2,4-bis(4-boronophenyl)pentan-3-yl]phenyl]boronic acid?
[4-[2,4-bis(4-boronophenyl)pentan-3-yl]phenyl]boronic acid has a molecular weight of 431.90 g/mol, XLogP of -0.58, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,4-bis(4-boronophenyl)pentan-3-yl]phenyl]boronic acid is sourced from PubChem (CID 153280618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).