4-anthracen-2-yl-2,2-difluoro-6-phenyl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene

C23H15BF2O2 — CID 123266411

IUPAC4-anthracen-2-yl-2,2-difluoro-6-phenyl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene
SMILESF[B-]1(F)OC(c2ccccc2)=CC(c2ccc3cc4ccccc4cc3c2)=[O+]1
InChIInChI=1S/C23H15BF2O2/c25-24(26)27-22(16-6-2-1-3-7-16)15-23(28-24)20-11-10-19-12-17-8-4-5-9-18(17)13-21(19)14-20/h1-15H
InChIKeyFPECJNAKFLUZSL-UHFFFAOYSA-N
MW372.18 g/mol
LogP6.16
Rot. Bonds2

About 4-anthracen-2-yl-2,2-difluoro-6-phenyl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene

4-anthracen-2-yl-2,2-difluoro-6-phenyl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene (PubChem CID 123266411) has the molecular formula C23H15BF2O2 and a molecular weight of 372.18 g/mol. Its IUPAC name is 4-anthracen-2-yl-2,2-difluoro-6-phenyl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene.

Molecular Properties

Compound Name4-anthracen-2-yl-2,2-difluoro-6-phenyl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene
PubChem CID123266411
Molecular FormulaC23H15BF2O2
Molecular Weight372.18 g/mol
Exact Mass372.11
IUPAC Name4-anthracen-2-yl-2,2-difluoro-6-phenyl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene
SMILESF[B-]1(F)OC(c2ccccc2)=CC(c2ccc3cc4ccccc4cc3c2)=[O+]1
InChIInChI=1S/C23H15BF2O2/c25-24(26)27-22(16-6-2-1-3-7-16)15-23(28-24)20-11-10-19-12-17-8-4-5-9-18(17)13-21(19)14-20/h1-15H
InChIKeyFPECJNAKFLUZSL-UHFFFAOYSA-N
XLogP6.16
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.18
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-anthracen-2-yl-2,2-difluoro-6-phenyl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene?
The IUPAC name of 4-anthracen-2-yl-2,2-difluoro-6-phenyl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene (CID 123266411) is 4-anthracen-2-yl-2,2-difluoro-6-phenyl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene.
What is the SMILES notation for 4-anthracen-2-yl-2,2-difluoro-6-phenyl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene?
The canonical SMILES for 4-anthracen-2-yl-2,2-difluoro-6-phenyl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene is F[B-]1(F)OC(c2ccccc2)=CC(c2ccc3cc4ccccc4cc3c2)=[O+]1.
What is the InChIKey of 4-anthracen-2-yl-2,2-difluoro-6-phenyl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene?
The InChIKey is FPECJNAKFLUZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BF2O2/c25-24(26)27-22(16-6-2-1-3-7-16)15-23(28-24)20-11-10-19-12-17-8-4-5-9-18(17)13-21(19)14-20/h1-15H.
What are the key properties of 4-anthracen-2-yl-2,2-difluoro-6-phenyl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene?
4-anthracen-2-yl-2,2-difluoro-6-phenyl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene has a molecular weight of 372.18 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anthracen-2-yl-2,2-difluoro-6-phenyl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene is sourced from PubChem (CID 123266411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).