[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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Related Compounds

[4-[(1R)-1-(dimethylamino)ethyl]phenyl]boronic acid
CID 99773385
[4-[2,4-bis[4-(4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl)phenyl]pentan-3-yl]phenyl]boronic acid
CID 58176411
[4-(difluoromethyl)phenyl]boronic acid;ethane
CID 176922296
(4-hexan-2-ylphenyl)boronic acid
CID 178076965
CID 160600277
CID 160600277
[4-(difluoromethyl)phenyl]boronic acid;formaldehyde
CID 168963181
[4-[(R)-hydroxy(phenyl)methyl]phenyl]boronic acid
CID 99773321
ethane;(4-methylphenyl)boronic acid;1,4-xylene
CID 160827114
[4-[(1R)-1-(4-methylpiperidin-1-yl)ethyl]phenyl]boronic acid
CID 100911234
[4-(2-hydroxypropanoyl)phenyl]boronic acid
CID 88984191
[4-(2-methylbutyl)phenyl]boronic acid
CID 18754957
[4-(3-methyl-2-oxobutyl)phenyl]boronic acid
CID 90365047

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).