Aluminium hydroxybis[2,2'-methylen-bis(4,6-di-tert-butylphenyl)phosphate]

C58H86AlO9P2 — CID 16686081

IUPAC—
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)(O[Al]OP1(=O)Oc3c(cc(C(C)(C)C)cc3C(C)(C)C)Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.O
InChIInChI=1S/2C29H43O4P.Al.H2O/c2*1-26(2,3)20-14-18-13-19-15-21(27(4,5)6)17-23(29(10,11)12)25(19)33-34(30,31)32-24(18)22(16-20)28(7,8)9;;/h2*14-17H,13H2,1-12H3,(H,30,31);;1H2/q;;+2;/p-2
InChIKeyMUBYBLSNBCQXCW-UHFFFAOYSA-L
MW1016.25 g/mol
LogP16.45
Rot. Bonds4

About Aluminium hydroxybis[2,2'-methylen-bis(4,6-di-tert-butylphenyl)phosphate]

Aluminium hydroxybis[2,2'-methylen-bis(4,6-di-tert-butylphenyl)phosphate] (PubChem CID 16686081) has the molecular formula C58H86AlO9P2 and a molecular weight of 1016.25 g/mol.

Molecular Properties

Compound NameAluminium hydroxybis[2,2'-methylen-bis(4,6-di-tert-butylphenyl)phosphate]
PubChem CID16686081
Molecular FormulaC58H86AlO9P2
Molecular Weight1016.25 g/mol
Exact Mass1015.56
IUPAC Name—
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)(O[Al]OP1(=O)Oc3c(cc(C(C)(C)C)cc3C(C)(C)C)Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.O
InChIInChI=1S/2C29H43O4P.Al.H2O/c2*1-26(2,3)20-14-18-13-19-15-21(27(4,5)6)17-23(29(10,11)12)25(19)33-34(30,31)32-24(18)22(16-20)28(7,8)9;;/h2*14-17H,13H2,1-12H3,(H,30,31);;1H2/q;;+2;/p-2
InChIKeyMUBYBLSNBCQXCW-UHFFFAOYSA-L
XLogP16.45
TPSA121.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.25
LogP ≤ 516.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Aluminium hydroxybis[2,2'-methylen-bis(4,6-di-tert-butylphenyl)phosphate]?
The IUPAC name of Aluminium hydroxybis[2,2'-methylen-bis(4,6-di-tert-butylphenyl)phosphate] (CID 16686081) is not available.
What is the SMILES notation for Aluminium hydroxybis[2,2'-methylen-bis(4,6-di-tert-butylphenyl)phosphate]?
The canonical SMILES for Aluminium hydroxybis[2,2'-methylen-bis(4,6-di-tert-butylphenyl)phosphate] is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)(O[Al]OP1(=O)Oc3c(cc(C(C)(C)C)cc3C(C)(C)C)Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.O.
What is the InChIKey of Aluminium hydroxybis[2,2'-methylen-bis(4,6-di-tert-butylphenyl)phosphate]?
The InChIKey is MUBYBLSNBCQXCW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C29H43O4P.Al.H2O/c2*1-26(2,3)20-14-18-13-19-15-21(27(4,5)6)17-23(29(10,11)12)25(19)33-34(30,31)32-24(18)22(16-20)28(7,8)9;;/h2*14-17H,13H2,1-12H3,(H,30,31);;1H2/q;;+2;/p-2.
What are the key properties of Aluminium hydroxybis[2,2'-methylen-bis(4,6-di-tert-butylphenyl)phosphate]?
Aluminium hydroxybis[2,2'-methylen-bis(4,6-di-tert-butylphenyl)phosphate] has a molecular weight of 1016.25 g/mol, XLogP of 16.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Aluminium hydroxybis[2,2'-methylen-bis(4,6-di-tert-butylphenyl)phosphate] is sourced from PubChem (CID 16686081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).