Tris[2-(4-amino-2-fluorophenoxy)phenyl] borate
PubChem CID
90293435
Structure
Molecular Formula
Synonyms
SCHEMBL15891043
Molecular Weight
665.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2015-02-13
- Modify:2024-12-07
Chemical Structure Depiction
Conformer generation is disallowed since MMFF94s unsupported element
tris[2-(4-amino-2-fluorophenoxy)phenyl] borate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C36H27BF3N3O6/c38-25-19-22(41)13-16-28(25)44-31-7-1-4-10-34(31)47-37(48-35-11-5-2-8-32(35)45-29-17-14-23(42)20-26(29)39)49-36-12-6-3-9-33(36)46-30-18-15-24(43)21-27(30)40/h1-21H,41-43H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
WNPKCUNBGAGQKY-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
B(OC1=CC=CC=C1OC2=C(C=C(C=C2)N)F)(OC3=CC=CC=C3OC4=C(C=C(C=C4)N)F)OC5=CC=CC=C5OC6=C(C=C(C=C6)N)F
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C36H27BF3N3O6
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
665.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
665.1945002 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
665.1945002 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
133Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
49
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
879
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=WNPKCUNBGAGQKY-UHFFFAOYSA-N
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- PATENTSCOPE (WIPO)SID 393805288https://pubchem.ncbi.nlm.nih.gov/substance/393805288
CONTENTS