tris(2,3,4,5,6-pentafluorophenoxy)alumane

C18AlF15O3 — CID 16688057

IUPACtris(2,3,4,5,6-pentafluorophenoxy)alumane
SMILESFc1c(F)c(F)c(O[Al](Oc2c(F)c(F)c(F)c(F)c2F)Oc2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/3C6HF5O.Al/c3*7-1-2(8)4(10)6(12)5(11)3(1)9;/h3*12H;/q;;;+3/p-3
InChIKeyPUBGOUKQTLJTIL-UHFFFAOYSA-K
MW576.15 g/mol
LogP6.29
Rot. Bonds6

About tris(2,3,4,5,6-pentafluorophenoxy)alumane

tris(2,3,4,5,6-pentafluorophenoxy)alumane (PubChem CID 16688057) has the molecular formula C18AlF15O3 and a molecular weight of 576.15 g/mol. Its IUPAC name is tris(2,3,4,5,6-pentafluorophenoxy)alumane.

Molecular Properties

Compound Nametris(2,3,4,5,6-pentafluorophenoxy)alumane
PubChem CID16688057
Molecular FormulaC18AlF15O3
Molecular Weight576.15 g/mol
Exact Mass575.94
IUPAC Nametris(2,3,4,5,6-pentafluorophenoxy)alumane
SMILESFc1c(F)c(F)c(O[Al](Oc2c(F)c(F)c(F)c(F)c2F)Oc2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/3C6HF5O.Al/c3*7-1-2(8)4(10)6(12)5(11)3(1)9;/h3*12H;/q;;;+3/p-3
InChIKeyPUBGOUKQTLJTIL-UHFFFAOYSA-K
XLogP6.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.15
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(2,3,4,5,6-pentafluorophenoxy)alumane?
The IUPAC name of tris(2,3,4,5,6-pentafluorophenoxy)alumane (CID 16688057) is tris(2,3,4,5,6-pentafluorophenoxy)alumane.
What is the SMILES notation for tris(2,3,4,5,6-pentafluorophenoxy)alumane?
The canonical SMILES for tris(2,3,4,5,6-pentafluorophenoxy)alumane is Fc1c(F)c(F)c(O[Al](Oc2c(F)c(F)c(F)c(F)c2F)Oc2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of tris(2,3,4,5,6-pentafluorophenoxy)alumane?
The InChIKey is PUBGOUKQTLJTIL-UHFFFAOYSA-K. The full InChI is InChI=1S/3C6HF5O.Al/c3*7-1-2(8)4(10)6(12)5(11)3(1)9;/h3*12H;/q;;;+3/p-3.
What are the key properties of tris(2,3,4,5,6-pentafluorophenoxy)alumane?
tris(2,3,4,5,6-pentafluorophenoxy)alumane has a molecular weight of 576.15 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3,4,5,6-pentafluorophenoxy)alumane is sourced from PubChem (CID 16688057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).