tris(diheptylphosphoryloxy)alumane

C42H90AlO6P3 — CID 170983698

IUPACtris(diheptylphosphoryloxy)alumane
SMILESCCCCCCCP(=O)(CCCCCCC)O[Al](OP(=O)(CCCCCCC)CCCCCCC)OP(=O)(CCCCCCC)CCCCCCC
InChIInChI=1S/3C14H31O2P.Al/c3*1-3-5-7-9-11-13-17(15,16)14-12-10-8-6-4-2;/h3*3-14H2,1-2H3,(H,15,16);/q;;;+3/p-3
InChIKeyIYESYCAZTZBXNE-UHFFFAOYSA-K
MW811.08 g/mol
LogP16.68
Rot. Bonds42

About tris(diheptylphosphoryloxy)alumane

tris(diheptylphosphoryloxy)alumane (PubChem CID 170983698) has the molecular formula C42H90AlO6P3 and a molecular weight of 811.08 g/mol. Its IUPAC name is tris(diheptylphosphoryloxy)alumane.

Molecular Properties

Compound Nametris(diheptylphosphoryloxy)alumane
PubChem CID170983698
Molecular FormulaC42H90AlO6P3
Molecular Weight811.08 g/mol
Exact Mass810.58
IUPAC Nametris(diheptylphosphoryloxy)alumane
SMILESCCCCCCCP(=O)(CCCCCCC)O[Al](OP(=O)(CCCCCCC)CCCCCCC)OP(=O)(CCCCCCC)CCCCCCC
InChIInChI=1S/3C14H31O2P.Al/c3*1-3-5-7-9-11-13-17(15,16)14-12-10-8-6-4-2;/h3*3-14H2,1-2H3,(H,15,16);/q;;;+3/p-3
InChIKeyIYESYCAZTZBXNE-UHFFFAOYSA-K
XLogP16.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.08
LogP ≤ 516.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dioxido-oxo-tridecyl-λ5-phosphane
CID 23340102
1-[ethyl(octyl)phosphoryl]oxyoctane
CID 174639586
dioctylphosphoryl acetate
CID 159021834
1-didodecylphosphoryldodecane
CID 12543829
1-dihexylphosphorylhexane;1-dioctylphosphoryloctane
CID 121237547
calcium hexadecyl-dioxido-oxo-λ5-phosphane
CID 87400108
cadmium(2+);dioxido-oxo-tridecyl-λ5-phosphane
CID 23340104
magnesium dodecyl-dioxido-oxo-λ5-phosphane
CID 165391544
[butoxy(hexyl)phosphoryl]methanol
CID 86752200
1-[methyl-[methyl(tetradecyl)phosphoryl]oxyphosphoryl]tetradecane
CID 54423327
hexylphosphonic acid;octylphosphonic acid
CID 155346901
1-[amino(octyl)phosphoryl]octane
CID 87396731

Frequently Asked Questions

What is the IUPAC name of tris(diheptylphosphoryloxy)alumane?
The IUPAC name of tris(diheptylphosphoryloxy)alumane (CID 170983698) is tris(diheptylphosphoryloxy)alumane.
What is the SMILES notation for tris(diheptylphosphoryloxy)alumane?
The canonical SMILES for tris(diheptylphosphoryloxy)alumane is CCCCCCCP(=O)(CCCCCCC)O[Al](OP(=O)(CCCCCCC)CCCCCCC)OP(=O)(CCCCCCC)CCCCCCC.
What is the InChIKey of tris(diheptylphosphoryloxy)alumane?
The InChIKey is IYESYCAZTZBXNE-UHFFFAOYSA-K. The full InChI is InChI=1S/3C14H31O2P.Al/c3*1-3-5-7-9-11-13-17(15,16)14-12-10-8-6-4-2;/h3*3-14H2,1-2H3,(H,15,16);/q;;;+3/p-3.
What are the key properties of tris(diheptylphosphoryloxy)alumane?
tris(diheptylphosphoryloxy)alumane has a molecular weight of 811.08 g/mol, XLogP of 16.68, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(diheptylphosphoryloxy)alumane is sourced from PubChem (CID 170983698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).