[(E)-[(2E)-2-benzylidenecyclopentylidene]-phenylmethyl]-[2,4,6-tris(trifluoromethyl)phenyl]borinic acid

C56H40B2F18O2 — CID 139046224

IUPAC[(E)-[(2E)-2-benzylidenecyclopentylidene]-phenylmethyl]-[2,4,6-tris(trifluoromethyl)phenyl]borinic acid
SMILESOB(/C(=C1/CCC/C1=C\c1ccccc1)c1ccccc1)c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F.OB(/C(=C1/CCC/C1=C\c1ccccc1)c1ccccc1)c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/2C28H20BF9O/c2*30-26(31,32)20-15-22(27(33,34)35)25(23(16-20)28(36,37)38)29(39)24(18-10-5-2-6-11-18)21-13-7-12-19(21)14-17-8-3-1-4-9-17/h2*1-6,8-11,14-16,39H,7,12-13H2/b2*19-14+,24-21-
InChIKeyUUPGPSAYXBKKTQ-NXMCECOTSA-N
MW1108.52 g/mol
LogP16.39
Rot. Bonds8

About [(E)-[(2E)-2-benzylidenecyclopentylidene]-phenylmethyl]-[2,4,6-tris(trifluoromethyl)phenyl]borinic acid

[(E)-[(2E)-2-benzylidenecyclopentylidene]-phenylmethyl]-[2,4,6-tris(trifluoromethyl)phenyl]borinic acid (PubChem CID 139046224) has the molecular formula C56H40B2F18O2 and a molecular weight of 1108.52 g/mol. Its IUPAC name is [(E)-[(2E)-2-benzylidenecyclopentylidene]-phenylmethyl]-[2,4,6-tris(trifluoromethyl)phenyl]borinic acid.

Molecular Properties

Compound Name[(E)-[(2E)-2-benzylidenecyclopentylidene]-phenylmethyl]-[2,4,6-tris(trifluoromethyl)phenyl]borinic acid
PubChem CID139046224
Molecular FormulaC56H40B2F18O2
Molecular Weight1108.52 g/mol
Exact Mass1108.29
IUPAC Name[(E)-[(2E)-2-benzylidenecyclopentylidene]-phenylmethyl]-[2,4,6-tris(trifluoromethyl)phenyl]borinic acid
SMILESOB(/C(=C1/CCC/C1=C\c1ccccc1)c1ccccc1)c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F.OB(/C(=C1/CCC/C1=C\c1ccccc1)c1ccccc1)c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/2C28H20BF9O/c2*30-26(31,32)20-15-22(27(33,34)35)25(23(16-20)28(36,37)38)29(39)24(18-10-5-2-6-11-18)21-13-7-12-19(21)14-17-8-3-1-4-9-17/h2*1-6,8-11,14-16,39H,7,12-13H2/b2*19-14+,24-21-
InChIKeyUUPGPSAYXBKKTQ-NXMCECOTSA-N
XLogP16.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001108.52
LogP ≤ 516.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-[(2E)-2-benzylidenecyclopentylidene]-phenylmethyl]-[2,4,6-tris(trifluoromethyl)phenyl]borinic acid?
The IUPAC name of [(E)-[(2E)-2-benzylidenecyclopentylidene]-phenylmethyl]-[2,4,6-tris(trifluoromethyl)phenyl]borinic acid (CID 139046224) is [(E)-[(2E)-2-benzylidenecyclopentylidene]-phenylmethyl]-[2,4,6-tris(trifluoromethyl)phenyl]borinic acid.
What is the SMILES notation for [(E)-[(2E)-2-benzylidenecyclopentylidene]-phenylmethyl]-[2,4,6-tris(trifluoromethyl)phenyl]borinic acid?
The canonical SMILES for [(E)-[(2E)-2-benzylidenecyclopentylidene]-phenylmethyl]-[2,4,6-tris(trifluoromethyl)phenyl]borinic acid is OB(/C(=C1/CCC/C1=C\c1ccccc1)c1ccccc1)c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F.OB(/C(=C1/CCC/C1=C\c1ccccc1)c1ccccc1)c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of [(E)-[(2E)-2-benzylidenecyclopentylidene]-phenylmethyl]-[2,4,6-tris(trifluoromethyl)phenyl]borinic acid?
The InChIKey is UUPGPSAYXBKKTQ-NXMCECOTSA-N. The full InChI is InChI=1S/2C28H20BF9O/c2*30-26(31,32)20-15-22(27(33,34)35)25(23(16-20)28(36,37)38)29(39)24(18-10-5-2-6-11-18)21-13-7-12-19(21)14-17-8-3-1-4-9-17/h2*1-6,8-11,14-16,39H,7,12-13H2/b2*19-14+,24-21-.
What are the key properties of [(E)-[(2E)-2-benzylidenecyclopentylidene]-phenylmethyl]-[2,4,6-tris(trifluoromethyl)phenyl]borinic acid?
[(E)-[(2E)-2-benzylidenecyclopentylidene]-phenylmethyl]-[2,4,6-tris(trifluoromethyl)phenyl]borinic acid has a molecular weight of 1108.52 g/mol, XLogP of 16.39, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(2E)-2-benzylidenecyclopentylidene]-phenylmethyl]-[2,4,6-tris(trifluoromethyl)phenyl]borinic acid is sourced from PubChem (CID 139046224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).