2,5-dimethyl-3,3,4-triphenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene

C28H25BO — CID 58160144

IUPAC2,5-dimethyl-3,3,4-triphenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
SMILESCC1=C(c2ccccc2)[B-](c2ccccc2)(c2ccccc2)[O+](C)c2ccccc21
InChIInChI=1S/C28H25BO/c1-22-26-20-12-13-21-27(26)30(2)29(24-16-8-4-9-17-24,25-18-10-5-11-19-25)28(22)23-14-6-3-7-15-23/h3-21H,1-2H3
InChIKeyINRBTXRGWLMINN-UHFFFAOYSA-N
MW388.32 g/mol
LogP5.83
Rot. Bonds3

About 2,5-dimethyl-3,3,4-triphenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene

2,5-dimethyl-3,3,4-triphenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene (PubChem CID 58160144) has the molecular formula C28H25BO and a molecular weight of 388.32 g/mol. Its IUPAC name is 2,5-dimethyl-3,3,4-triphenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene.

Molecular Properties

Compound Name2,5-dimethyl-3,3,4-triphenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
PubChem CID58160144
Molecular FormulaC28H25BO
Molecular Weight388.32 g/mol
Exact Mass388.20
IUPAC Name2,5-dimethyl-3,3,4-triphenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
SMILESCC1=C(c2ccccc2)[B-](c2ccccc2)(c2ccccc2)[O+](C)c2ccccc21
InChIInChI=1S/C28H25BO/c1-22-26-20-12-13-21-27(26)30(2)29(24-16-8-4-9-17-24,25-18-10-5-11-19-25)28(22)23-14-6-3-7-15-23/h3-21H,1-2H3
InChIKeyINRBTXRGWLMINN-UHFFFAOYSA-N
XLogP5.83
TPSA2.70 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.32
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3,3,4-triphenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
The IUPAC name of 2,5-dimethyl-3,3,4-triphenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene (CID 58160144) is 2,5-dimethyl-3,3,4-triphenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene.
What is the SMILES notation for 2,5-dimethyl-3,3,4-triphenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
The canonical SMILES for 2,5-dimethyl-3,3,4-triphenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene is CC1=C(c2ccccc2)[B-](c2ccccc2)(c2ccccc2)[O+](C)c2ccccc21.
What is the InChIKey of 2,5-dimethyl-3,3,4-triphenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
The InChIKey is INRBTXRGWLMINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BO/c1-22-26-20-12-13-21-27(26)30(2)29(24-16-8-4-9-17-24,25-18-10-5-11-19-25)28(22)23-14-6-3-7-15-23/h3-21H,1-2H3.
What are the key properties of 2,5-dimethyl-3,3,4-triphenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
2,5-dimethyl-3,3,4-triphenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene has a molecular weight of 388.32 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3,3,4-triphenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene is sourced from PubChem (CID 58160144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).