aluminum tris(5-methyl-4-nitroso-2-propan-2-ylphenolate)

C30H36AlN3O6 — CID 21236769

IUPACaluminum tris(5-methyl-4-nitroso-2-propan-2-ylphenolate)
SMILESCc1cc([O-])c(C(C)C)cc1N=O.Cc1cc([O-])c(C(C)C)cc1N=O.Cc1cc([O-])c(C(C)C)cc1N=O.[Al+3]
InChIInChI=1S/3C10H13NO2.Al/c3*1-6(2)8-5-9(11-13)7(3)4-10(8)12;/h3*4-6,12H,1-3H3;/q;;;+3/p-3
InChIKeyRSKNVYHBQNXKEL-UHFFFAOYSA-K
MW561.62 g/mol
LogP7.39
Rot. Bonds6

About aluminum tris(5-methyl-4-nitroso-2-propan-2-ylphenolate)

aluminum tris(5-methyl-4-nitroso-2-propan-2-ylphenolate) (PubChem CID 21236769) has the molecular formula C30H36AlN3O6 and a molecular weight of 561.62 g/mol. Its IUPAC name is aluminum tris(5-methyl-4-nitroso-2-propan-2-ylphenolate).

Molecular Properties

Compound Namealuminum tris(5-methyl-4-nitroso-2-propan-2-ylphenolate)
PubChem CID21236769
Molecular FormulaC30H36AlN3O6
Molecular Weight561.62 g/mol
Exact Mass561.24
IUPAC Namealuminum tris(5-methyl-4-nitroso-2-propan-2-ylphenolate)
SMILESCc1cc([O-])c(C(C)C)cc1N=O.Cc1cc([O-])c(C(C)C)cc1N=O.Cc1cc([O-])c(C(C)C)cc1N=O.[Al+3]
InChIInChI=1S/3C10H13NO2.Al/c3*1-6(2)8-5-9(11-13)7(3)4-10(8)12;/h3*4-6,12H,1-3H3;/q;;;+3/p-3
InChIKeyRSKNVYHBQNXKEL-UHFFFAOYSA-K
XLogP7.39
TPSA157.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.62
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of aluminum tris(5-methyl-4-nitroso-2-propan-2-ylphenolate)?
The IUPAC name of aluminum tris(5-methyl-4-nitroso-2-propan-2-ylphenolate) (CID 21236769) is aluminum tris(5-methyl-4-nitroso-2-propan-2-ylphenolate).
What is the SMILES notation for aluminum tris(5-methyl-4-nitroso-2-propan-2-ylphenolate)?
The canonical SMILES for aluminum tris(5-methyl-4-nitroso-2-propan-2-ylphenolate) is Cc1cc([O-])c(C(C)C)cc1N=O.Cc1cc([O-])c(C(C)C)cc1N=O.Cc1cc([O-])c(C(C)C)cc1N=O.[Al+3].
What is the InChIKey of aluminum tris(5-methyl-4-nitroso-2-propan-2-ylphenolate)?
The InChIKey is RSKNVYHBQNXKEL-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H13NO2.Al/c3*1-6(2)8-5-9(11-13)7(3)4-10(8)12;/h3*4-6,12H,1-3H3;/q;;;+3/p-3.
What are the key properties of aluminum tris(5-methyl-4-nitroso-2-propan-2-ylphenolate)?
aluminum tris(5-methyl-4-nitroso-2-propan-2-ylphenolate) has a molecular weight of 561.62 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(5-methyl-4-nitroso-2-propan-2-ylphenolate) is sourced from PubChem (CID 21236769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).