aluminum phenyl carbonate

C21H15AlO9 — CID 175478970

IUPACaluminum phenyl carbonate
SMILESO=C([O-])Oc1ccccc1.O=C([O-])Oc1ccccc1.O=C([O-])Oc1ccccc1.[Al+3]
InChIInChI=1S/3C7H6O3.Al/c3*8-7(9)10-6-4-2-1-3-5-6;/h3*1-5H,(H,8,9);/q;;;+3/p-3
InChIKeyDEVXIAYJELFXLE-UHFFFAOYSA-K
MW438.32 g/mol
LogP0.85
Rot. Bonds3

About aluminum phenyl carbonate

aluminum phenyl carbonate (PubChem CID 175478970) has the molecular formula C21H15AlO9 and a molecular weight of 438.32 g/mol. Its IUPAC name is aluminum phenyl carbonate.

Molecular Properties

Compound Namealuminum phenyl carbonate
PubChem CID175478970
Molecular FormulaC21H15AlO9
Molecular Weight438.32 g/mol
Exact Mass438.05
IUPAC Namealuminum phenyl carbonate
SMILESO=C([O-])Oc1ccccc1.O=C([O-])Oc1ccccc1.O=C([O-])Oc1ccccc1.[Al+3]
InChIInChI=1S/3C7H6O3.Al/c3*8-7(9)10-6-4-2-1-3-5-6;/h3*1-5H,(H,8,9);/q;;;+3/p-3
InChIKeyDEVXIAYJELFXLE-UHFFFAOYSA-K
XLogP0.85
TPSA148.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze aluminum phenyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azanium phenyl carbonate
CID 21418846
disodium phenyl carbonate
CID 175143803
cyclohexane-1,2-dione;phenyl carbonate
CID 21326800
phenyl N-phenoxycarbonylcarbamate
CID 11043392
diphenyl oxalate;ethane
CID 162013592
cobalt(2+);phenyl benzoate;diacetate
CID 163661272
iron;phenyl carbonochloridate
CID 159914445
phenyl N-(phenoxycarbonylamino)carbamate
CID 14365715
phenyl hydrogen carbonate;sulfur dioxide
CID 67864453
phenyl acetate;hydroiodide
CID 172788123
1-ethyl-3-methylimidazol-3-ium;phenyl carbonate
CID 139846060
2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;phenyl carbonate
CID 178179791

Frequently Asked Questions

What is the IUPAC name of aluminum phenyl carbonate?
The IUPAC name of aluminum phenyl carbonate (CID 175478970) is aluminum phenyl carbonate.
What is the SMILES notation for aluminum phenyl carbonate?
The canonical SMILES for aluminum phenyl carbonate is O=C([O-])Oc1ccccc1.O=C([O-])Oc1ccccc1.O=C([O-])Oc1ccccc1.[Al+3].
What is the InChIKey of aluminum phenyl carbonate?
The InChIKey is DEVXIAYJELFXLE-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H6O3.Al/c3*8-7(9)10-6-4-2-1-3-5-6;/h3*1-5H,(H,8,9);/q;;;+3/p-3.
What are the key properties of aluminum phenyl carbonate?
aluminum phenyl carbonate has a molecular weight of 438.32 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum phenyl carbonate is sourced from PubChem (CID 175478970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).