CID 70442081

C18H15BKO3 — CID 70442081

IUPAC—
SMILES[K].c1ccc(OB(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C18H15BO3.K/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18;/h1-15H;
InChIKeyUDXLQGQJKWGYEV-UHFFFAOYSA-N
MW329.23 g/mol
LogP3.83
Rot. Bonds6

About CID 70442081

CID 70442081 (PubChem CID 70442081) has the molecular formula C18H15BKO3 and a molecular weight of 329.23 g/mol.

Molecular Properties

Compound NameCID 70442081
PubChem CID70442081
Molecular FormulaC18H15BKO3
Molecular Weight329.23 g/mol
Exact Mass329.08
IUPAC Name—
SMILES[K].c1ccc(OB(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C18H15BO3.K/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18;/h1-15H;
InChIKeyUDXLQGQJKWGYEV-UHFFFAOYSA-N
XLogP3.83
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 70442081 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

CID 69028667
CID 69028667
[2-(2-methylphenyl)phenyl] diphenyl borate
CID 154602989
azane;diphenoxyborinic acid
CID 172846440
pentyl diphenyl borate
CID 67256400
methyl 3-diphenoxyboranyloxybenzoate
CID 142687972
dioxido(phenoxy)borane;bis(tetramethylazanium)
CID 70151362
aminooxy(phenoxy)borinic acid
CID 19081591
(2-diphenoxyboranyloxy-5-ethenylphenyl)-trimethylazanium
CID 139687953
diphenoxyboranyl (2R)-2-amino-3-sulfanylpropanoate
CID 159429647
fluoro(diphenoxy)borane;pyridine
CID 175132210
boric acid;phenoxybenzene
CID 66799508
CID 159259752
CID 159259752

Frequently Asked Questions

What is the IUPAC name of CID 70442081?
The IUPAC name of CID 70442081 (CID 70442081) is not available.
What is the SMILES notation for CID 70442081?
The canonical SMILES for CID 70442081 is [K].c1ccc(OB(Oc2ccccc2)Oc2ccccc2)cc1.
What is the InChIKey of CID 70442081?
The InChIKey is UDXLQGQJKWGYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BO3.K/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18;/h1-15H;.
What are the key properties of CID 70442081?
CID 70442081 has a molecular weight of 329.23 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70442081 is sourced from PubChem (CID 70442081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).