aluminum;4-(4-cyanophenyl)phenolate;tris(2-methyl-5-(trifluoromethyl)quinolin-8-olate)

C46H29AlF9N4O4- — CID 158221644

IUPACaluminum;4-(4-cyanophenyl)phenolate;tris(2-methyl-5-(trifluoromethyl)quinolin-8-olate)
SMILESCc1ccc2c(C(F)(F)F)ccc([O-])c2n1.Cc1ccc2c(C(F)(F)F)ccc([O-])c2n1.Cc1ccc2c(C(F)(F)F)ccc([O-])c2n1.N#Cc1ccc(-c2ccc([O-])cc2)cc1.[Al+3]
InChIInChI=1S/C13H9NO.3C11H8F3NO.Al/c14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12;3*1-6-2-3-7-8(11(12,13)14)4-5-9(16)10(7)15-6;/h1-8,15H;3*2-5,16H,1H3;/q;;;;+3/p-4
InChIKeyGDHUSZUSLIVJLI-UHFFFAOYSA-J
MW899.73 g/mol
LogP9.82
Rot. Bonds1

About aluminum;4-(4-cyanophenyl)phenolate;tris(2-methyl-5-(trifluoromethyl)quinolin-8-olate)

aluminum;4-(4-cyanophenyl)phenolate;tris(2-methyl-5-(trifluoromethyl)quinolin-8-olate) (PubChem CID 158221644) has the molecular formula C46H29AlF9N4O4- and a molecular weight of 899.73 g/mol. Its IUPAC name is aluminum;4-(4-cyanophenyl)phenolate;tris(2-methyl-5-(trifluoromethyl)quinolin-8-olate).

Molecular Properties

Compound Namealuminum;4-(4-cyanophenyl)phenolate;tris(2-methyl-5-(trifluoromethyl)quinolin-8-olate)
PubChem CID158221644
Molecular FormulaC46H29AlF9N4O4-
Molecular Weight899.73 g/mol
Exact Mass899.19
IUPAC Namealuminum;4-(4-cyanophenyl)phenolate;tris(2-methyl-5-(trifluoromethyl)quinolin-8-olate)
SMILESCc1ccc2c(C(F)(F)F)ccc([O-])c2n1.Cc1ccc2c(C(F)(F)F)ccc([O-])c2n1.Cc1ccc2c(C(F)(F)F)ccc([O-])c2n1.N#Cc1ccc(-c2ccc([O-])cc2)cc1.[Al+3]
InChIInChI=1S/C13H9NO.3C11H8F3NO.Al/c14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12;3*1-6-2-3-7-8(11(12,13)14)4-5-9(16)10(7)15-6;/h1-8,15H;3*2-5,16H,1H3;/q;;;;+3/p-4
InChIKeyGDHUSZUSLIVJLI-UHFFFAOYSA-J
XLogP9.82
TPSA154.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.73
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of aluminum;4-(4-cyanophenyl)phenolate;tris(2-methyl-5-(trifluoromethyl)quinolin-8-olate)?
The IUPAC name of aluminum;4-(4-cyanophenyl)phenolate;tris(2-methyl-5-(trifluoromethyl)quinolin-8-olate) (CID 158221644) is aluminum;4-(4-cyanophenyl)phenolate;tris(2-methyl-5-(trifluoromethyl)quinolin-8-olate).
What is the SMILES notation for aluminum;4-(4-cyanophenyl)phenolate;tris(2-methyl-5-(trifluoromethyl)quinolin-8-olate)?
The canonical SMILES for aluminum;4-(4-cyanophenyl)phenolate;tris(2-methyl-5-(trifluoromethyl)quinolin-8-olate) is Cc1ccc2c(C(F)(F)F)ccc([O-])c2n1.Cc1ccc2c(C(F)(F)F)ccc([O-])c2n1.Cc1ccc2c(C(F)(F)F)ccc([O-])c2n1.N#Cc1ccc(-c2ccc([O-])cc2)cc1.[Al+3].
What is the InChIKey of aluminum;4-(4-cyanophenyl)phenolate;tris(2-methyl-5-(trifluoromethyl)quinolin-8-olate)?
The InChIKey is GDHUSZUSLIVJLI-UHFFFAOYSA-J. The full InChI is InChI=1S/C13H9NO.3C11H8F3NO.Al/c14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12;3*1-6-2-3-7-8(11(12,13)14)4-5-9(16)10(7)15-6;/h1-8,15H;3*2-5,16H,1H3;/q;;;;+3/p-4.
What are the key properties of aluminum;4-(4-cyanophenyl)phenolate;tris(2-methyl-5-(trifluoromethyl)quinolin-8-olate)?
aluminum;4-(4-cyanophenyl)phenolate;tris(2-methyl-5-(trifluoromethyl)quinolin-8-olate) has a molecular weight of 899.73 g/mol, XLogP of 9.82, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;4-(4-cyanophenyl)phenolate;tris(2-methyl-5-(trifluoromethyl)quinolin-8-olate) is sourced from PubChem (CID 158221644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).