tris[2-(4-fluorophenyl)propyl]alumane;hydrate

C27H32AlF3O — CID 141059383

IUPACtris[2-(4-fluorophenyl)propyl]alumane;hydrate
SMILESCC(C[Al](CC(C)c1ccc(F)cc1)CC(C)c1ccc(F)cc1)c1ccc(F)cc1.O
InChIInChI=1S/3C9H10F.Al.H2O/c3*1-7(2)8-3-5-9(10)6-4-8;;/h3*3-7H,1H2,2H3;;1H2
InChIKeyHTXMXUVPLIBKGS-UHFFFAOYSA-N
MW456.53 g/mol
LogP7.48
Rot. Bonds9

About tris[2-(4-fluorophenyl)propyl]alumane;hydrate

tris[2-(4-fluorophenyl)propyl]alumane;hydrate (PubChem CID 141059383) has the molecular formula C27H32AlF3O and a molecular weight of 456.53 g/mol. Its IUPAC name is tris[2-(4-fluorophenyl)propyl]alumane;hydrate.

Molecular Properties

Compound Nametris[2-(4-fluorophenyl)propyl]alumane;hydrate
PubChem CID141059383
Molecular FormulaC27H32AlF3O
Molecular Weight456.53 g/mol
Exact Mass456.22
IUPAC Nametris[2-(4-fluorophenyl)propyl]alumane;hydrate
SMILESCC(C[Al](CC(C)c1ccc(F)cc1)CC(C)c1ccc(F)cc1)c1ccc(F)cc1.O
InChIInChI=1S/3C9H10F.Al.H2O/c3*1-7(2)8-3-5-9(10)6-4-8;;/h3*3-7H,1H2,2H3;;1H2
InChIKeyHTXMXUVPLIBKGS-UHFFFAOYSA-N
XLogP7.48
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of tris[2-(4-fluorophenyl)propyl]alumane;hydrate?
The IUPAC name of tris[2-(4-fluorophenyl)propyl]alumane;hydrate (CID 141059383) is tris[2-(4-fluorophenyl)propyl]alumane;hydrate.
What is the SMILES notation for tris[2-(4-fluorophenyl)propyl]alumane;hydrate?
The canonical SMILES for tris[2-(4-fluorophenyl)propyl]alumane;hydrate is CC(C[Al](CC(C)c1ccc(F)cc1)CC(C)c1ccc(F)cc1)c1ccc(F)cc1.O.
What is the InChIKey of tris[2-(4-fluorophenyl)propyl]alumane;hydrate?
The InChIKey is HTXMXUVPLIBKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H10F.Al.H2O/c3*1-7(2)8-3-5-9(10)6-4-8;;/h3*3-7H,1H2,2H3;;1H2.
What are the key properties of tris[2-(4-fluorophenyl)propyl]alumane;hydrate?
tris[2-(4-fluorophenyl)propyl]alumane;hydrate has a molecular weight of 456.53 g/mol, XLogP of 7.48, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-(4-fluorophenyl)propyl]alumane;hydrate is sourced from PubChem (CID 141059383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).