CID 69028667

C18H15BNaO3 — CID 69028667

IUPAC—
SMILES[Na].c1ccc(OB(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C18H15BO3.Na/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;
InChIKeyOOPFNMYEWIBVJA-UHFFFAOYSA-N
MW313.12 g/mol
LogP3.83
Rot. Bonds6

About CID 69028667

CID 69028667 (PubChem CID 69028667) has the molecular formula C18H15BNaO3 and a molecular weight of 313.12 g/mol.

Molecular Properties

Compound NameCID 69028667
PubChem CID69028667
Molecular FormulaC18H15BNaO3
Molecular Weight313.12 g/mol
Exact Mass313.10
IUPAC Name—
SMILES[Na].c1ccc(OB(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C18H15BO3.Na/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;
InChIKeyOOPFNMYEWIBVJA-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 ≤ 500313.12
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 70442081
CID 70442081
[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 69028667?
The IUPAC name of CID 69028667 (CID 69028667) is not available.
What is the SMILES notation for CID 69028667?
The canonical SMILES for CID 69028667 is [Na].c1ccc(OB(Oc2ccccc2)Oc2ccccc2)cc1.
What is the InChIKey of CID 69028667?
The InChIKey is OOPFNMYEWIBVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BO3.Na/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 69028667?
CID 69028667 has a molecular weight of 313.12 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 69028667 is sourced from PubChem (CID 69028667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).