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

C27H17BF2O2 — CID 123595115

IUPAC4-anthracen-2-yl-2,2-difluoro-6-naphthalen-2-yl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene
SMILESF[B-]1(F)OC(c2ccc3ccccc3c2)=CC(c2ccc3cc4ccccc4cc3c2)=[O+]1
InChIInChI=1S/C27H17BF2O2/c29-28(30)31-26(23-11-9-18-5-1-2-6-19(18)14-23)17-27(32-28)24-12-10-22-13-20-7-3-4-8-21(20)15-25(22)16-24/h1-17H
InChIKeyXJXGVTLJHQUXFI-UHFFFAOYSA-N
MW422.24 g/mol
LogP7.31
Rot. Bonds2

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

4-anthracen-2-yl-2,2-difluoro-6-naphthalen-2-yl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene (PubChem CID 123595115) has the molecular formula C27H17BF2O2 and a molecular weight of 422.24 g/mol. Its IUPAC name is 4-anthracen-2-yl-2,2-difluoro-6-naphthalen-2-yl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene.

Molecular Properties

Compound Name4-anthracen-2-yl-2,2-difluoro-6-naphthalen-2-yl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene
PubChem CID123595115
Molecular FormulaC27H17BF2O2
Molecular Weight422.24 g/mol
Exact Mass422.13
IUPAC Name4-anthracen-2-yl-2,2-difluoro-6-naphthalen-2-yl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene
SMILESF[B-]1(F)OC(c2ccc3ccccc3c2)=CC(c2ccc3cc4ccccc4cc3c2)=[O+]1
InChIInChI=1S/C27H17BF2O2/c29-28(30)31-26(23-11-9-18-5-1-2-6-19(18)14-23)17-27(32-28)24-12-10-22-13-20-7-3-4-8-21(20)15-25(22)16-24/h1-17H
InChIKeyXJXGVTLJHQUXFI-UHFFFAOYSA-N
XLogP7.31
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.24
LogP ≤ 57.31
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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Related Compounds

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CID 13879901
Cd564
CID 2605
Cobaltous 2-naphthenic acid
CID 14048876
3-Perylenecarboxylic acid
CID 10990114
Magnesium naphthenate
CID 21264818
Lead naphthenates
CID 25021832
Calcium naphthenate
CID 20138397
Q 8 2-Hydroxy-3-(2-naphthyl)-1,4-naphthoquinone
CID 265897
6-[3-(1-Adamantyl)phenyl]naphthalene-2-carboxylic acid
CID 19429731
Pyrene-2-carboxylic acid
CID 334608
1-Pyrenecarboxylic acid
CID 125395
4,4',4'',4'''-(Pyrene-1,3,6,8-tetrayl)tetrabenzoic acid
CID 90005588

Frequently Asked Questions

What is the IUPAC name of 4-anthracen-2-yl-2,2-difluoro-6-naphthalen-2-yl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene?
The IUPAC name of 4-anthracen-2-yl-2,2-difluoro-6-naphthalen-2-yl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene (CID 123595115) is 4-anthracen-2-yl-2,2-difluoro-6-naphthalen-2-yl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene.
What is the SMILES notation for 4-anthracen-2-yl-2,2-difluoro-6-naphthalen-2-yl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene?
The canonical SMILES for 4-anthracen-2-yl-2,2-difluoro-6-naphthalen-2-yl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene is F[B-]1(F)OC(c2ccc3ccccc3c2)=CC(c2ccc3cc4ccccc4cc3c2)=[O+]1.
What is the InChIKey of 4-anthracen-2-yl-2,2-difluoro-6-naphthalen-2-yl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene?
The InChIKey is XJXGVTLJHQUXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17BF2O2/c29-28(30)31-26(23-11-9-18-5-1-2-6-19(18)14-23)17-27(32-28)24-12-10-22-13-20-7-3-4-8-21(20)15-25(22)16-24/h1-17H.
What are the key properties of 4-anthracen-2-yl-2,2-difluoro-6-naphthalen-2-yl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene?
4-anthracen-2-yl-2,2-difluoro-6-naphthalen-2-yl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene has a molecular weight of 422.24 g/mol, XLogP of 7.31, 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-naphthalen-2-yl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene is sourced from PubChem (CID 123595115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).