benzo[a]anthracen-1-yloxy(phenoxy)borinic acid

C24H17BO3 — CID 23019718

IUPACbenzo[a]anthracen-1-yloxy(phenoxy)borinic acid
SMILESOB(Oc1ccccc1)Oc1cccc2ccc3cc4ccccc4cc3c12
InChIInChI=1S/C24H17BO3/c26-25(27-21-10-2-1-3-11-21)28-23-12-6-9-17-13-14-20-15-18-7-4-5-8-19(18)16-22(20)24(17)23/h1-16,26H
InChIKeyZVOCWCJJJZBBRQ-UHFFFAOYSA-N
MW364.21 g/mol
LogP5.58
Rot. Bonds4

About benzo[a]anthracen-1-yloxy(phenoxy)borinic acid

benzo[a]anthracen-1-yloxy(phenoxy)borinic acid (PubChem CID 23019718) has the molecular formula C24H17BO3 and a molecular weight of 364.21 g/mol. Its IUPAC name is benzo[a]anthracen-1-yloxy(phenoxy)borinic acid.

Molecular Properties

Compound Namebenzo[a]anthracen-1-yloxy(phenoxy)borinic acid
PubChem CID23019718
Molecular FormulaC24H17BO3
Molecular Weight364.21 g/mol
Exact Mass364.13
IUPAC Namebenzo[a]anthracen-1-yloxy(phenoxy)borinic acid
SMILESOB(Oc1ccccc1)Oc1cccc2ccc3cc4ccccc4cc3c12
InChIInChI=1S/C24H17BO3/c26-25(27-21-10-2-1-3-11-21)28-23-12-6-9-17-13-14-20-15-18-7-4-5-8-19(18)16-22(20)24(17)23/h1-16,26H
InChIKeyZVOCWCJJJZBBRQ-UHFFFAOYSA-N
XLogP5.58
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.21
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze benzo[a]anthracen-1-yloxy(phenoxy)borinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzo[a]anthracen-1-yloxy(dioxido)borane;(2-phenoxyphenyl)-triphenylphosphanium
CID 18407742
benzo[a]anthracen-1-yloxyboronic acid;bis(4-tert-butylphenyl)iodanium
CID 87289195
dilithium;benzo[a]anthracen-4-yloxy(dioxido)borane
CID 177268309
1-propoxybenzo[a]anthracene
CID 172691027
azane;benzo[a]anthracen-1-ol
CID 87178862
benzo[a]anthracen-1-ol;methane
CID 88728153
1-anthracen-1-ylperoxyanthracene
CID 87977353
nonacyclo[23.5.2.02,15.04,13.06,11.016,29.019,28.022,27.026,30]dotriaconta-1(30),2,4,6,8,10,12,14,16(29),17,19(28),20,22(27),23,25,31-hexadecaene
CID 86253015
pentaphene;perylene
CID 159419403
bis[(3-hydroxynaphthalen-2-yl)oxy]borinic acid
CID 174984804
undecacyclo[30.6.2.02,11.04,9.012,37.015,36.018,35.019,28.021,26.029,34.033,38]tetraconta-1(38),2,4,6,8,10,12(37),13,15(36),16,18(35),19,21,23,25,27,29(34),30,32,39-icosaene
CID 21083012
benzo[a]anthracen-1-yl(dioxido)borane;bis(tetraphenylphosphanium)
CID 22666779

Frequently Asked Questions

What is the IUPAC name of benzo[a]anthracen-1-yloxy(phenoxy)borinic acid?
The IUPAC name of benzo[a]anthracen-1-yloxy(phenoxy)borinic acid (CID 23019718) is benzo[a]anthracen-1-yloxy(phenoxy)borinic acid.
What is the SMILES notation for benzo[a]anthracen-1-yloxy(phenoxy)borinic acid?
The canonical SMILES for benzo[a]anthracen-1-yloxy(phenoxy)borinic acid is OB(Oc1ccccc1)Oc1cccc2ccc3cc4ccccc4cc3c12.
What is the InChIKey of benzo[a]anthracen-1-yloxy(phenoxy)borinic acid?
The InChIKey is ZVOCWCJJJZBBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BO3/c26-25(27-21-10-2-1-3-11-21)28-23-12-6-9-17-13-14-20-15-18-7-4-5-8-19(18)16-22(20)24(17)23/h1-16,26H.
What are the key properties of benzo[a]anthracen-1-yloxy(phenoxy)borinic acid?
benzo[a]anthracen-1-yloxy(phenoxy)borinic acid has a molecular weight of 364.21 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[a]anthracen-1-yloxy(phenoxy)borinic acid is sourced from PubChem (CID 23019718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).