cyanotriphenylborate   Click here for help

GtoPdb Ligand ID: 2368

Compound class: Synthetic organic
Comment: This compound is also used in complex with sodium (CID 23665403).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 23.79
Molecular weight 268.13
XLogP 5.71
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES N#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Isomeric SMILES N#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1
InChI InChI=1S/C19H15BN/c21-16-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H/q-1
InChI Key HYJITQQQMJSBOL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
cyano-tri(phenyl)boron
Database Links Click here for help
CAS Registry No. 47107-21-1 (source: ChEBI)
ChEBI CHEBI:38895
ChEMBL Ligand CHEMBL1628709
GtoPdb PubChem SID 135652748
PubChem CID 151925
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