tris[[methyl-(4-propan-2-ylphenoxy)phosphoryl]oxy]alumane

C30H42AlO9P3 — CID 141386730

IUPACtris[[methyl-(4-propan-2-ylphenoxy)phosphoryl]oxy]alumane
SMILESCC(C)c1ccc(OP(C)(=O)O[Al](OP(C)(=O)Oc2ccc(C(C)C)cc2)OP(C)(=O)Oc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/3C10H15O3P.Al/c3*1-8(2)9-4-6-10(7-5-9)13-14(3,11)12;/h3*4-8H,1-3H3,(H,11,12);/q;;;+3/p-3
InChIKeyIEIXOMSWRVXRQI-UHFFFAOYSA-K
MW666.56 g/mol
LogP10.10
Rot. Bonds15

About tris[[methyl-(4-propan-2-ylphenoxy)phosphoryl]oxy]alumane

tris[[methyl-(4-propan-2-ylphenoxy)phosphoryl]oxy]alumane (PubChem CID 141386730) has the molecular formula C30H42AlO9P3 and a molecular weight of 666.56 g/mol. Its IUPAC name is tris[[methyl-(4-propan-2-ylphenoxy)phosphoryl]oxy]alumane.

Molecular Properties

Compound Nametris[[methyl-(4-propan-2-ylphenoxy)phosphoryl]oxy]alumane
PubChem CID141386730
Molecular FormulaC30H42AlO9P3
Molecular Weight666.56 g/mol
Exact Mass666.19
IUPAC Nametris[[methyl-(4-propan-2-ylphenoxy)phosphoryl]oxy]alumane
SMILESCC(C)c1ccc(OP(C)(=O)O[Al](OP(C)(=O)Oc2ccc(C(C)C)cc2)OP(C)(=O)Oc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/3C10H15O3P.Al/c3*1-8(2)9-4-6-10(7-5-9)13-14(3,11)12;/h3*4-8H,1-3H3,(H,11,12);/q;;;+3/p-3
InChIKeyIEIXOMSWRVXRQI-UHFFFAOYSA-K
XLogP10.10
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.56
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;(4-propan-2-ylphenyl) dihydrogen phosphate
CID 174297750
magnesium;hydride;phosphono bis(4-propan-2-ylphenyl) phosphate
CID 173440052
bis(2,3,4,5,6-pentadeuteriophenyl) (4-propan-2-ylphenyl) phosphate
CID 139025843
(4-propan-2-ylphenyl) propyl hydrogen phosphate
CID 175182097
1,4-di(propan-2-yl)benzene;phosphoric acid
CID 174794178
3-bromo-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline
CID 11861683
1-bis(4-propan-2-ylphenyl)phosphoryl-4-propan-2-ylbenzene
CID 54050857
[hydroxy-(4-propan-2-ylphenoxy)phosphoryl] benzoate
CID 175426192
[4-(1-hydroxyethyl)phenyl] dihydrogen phosphate
CID 141313491
CID 173197796
CID 173197796
tris[4-(1-phenylethyl)phenyl] phosphate
CID 519343
carbanide;1-methoxy-4-propan-2-ylbenzene;yttrium
CID 157263215

Frequently Asked Questions

What is the IUPAC name of tris[[methyl-(4-propan-2-ylphenoxy)phosphoryl]oxy]alumane?
The IUPAC name of tris[[methyl-(4-propan-2-ylphenoxy)phosphoryl]oxy]alumane (CID 141386730) is tris[[methyl-(4-propan-2-ylphenoxy)phosphoryl]oxy]alumane.
What is the SMILES notation for tris[[methyl-(4-propan-2-ylphenoxy)phosphoryl]oxy]alumane?
The canonical SMILES for tris[[methyl-(4-propan-2-ylphenoxy)phosphoryl]oxy]alumane is CC(C)c1ccc(OP(C)(=O)O[Al](OP(C)(=O)Oc2ccc(C(C)C)cc2)OP(C)(=O)Oc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of tris[[methyl-(4-propan-2-ylphenoxy)phosphoryl]oxy]alumane?
The InChIKey is IEIXOMSWRVXRQI-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H15O3P.Al/c3*1-8(2)9-4-6-10(7-5-9)13-14(3,11)12;/h3*4-8H,1-3H3,(H,11,12);/q;;;+3/p-3.
What are the key properties of tris[[methyl-(4-propan-2-ylphenoxy)phosphoryl]oxy]alumane?
tris[[methyl-(4-propan-2-ylphenoxy)phosphoryl]oxy]alumane has a molecular weight of 666.56 g/mol, XLogP of 10.10, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[methyl-(4-propan-2-ylphenoxy)phosphoryl]oxy]alumane is sourced from PubChem (CID 141386730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).