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

C35H22AlF6N3O3 — CID 23135765

IUPACaluminum;4-(4-cyanophenyl)phenolate;bis(2-methyl-5-(trifluoromethyl)quinolin-8-olate)
SMILESCc1ccc2c(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.2C11H8F3NO.Al/c14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12;2*1-6-2-3-7-8(11(12,13)14)4-5-9(16)10(7)15-6;/h1-8,15H;2*2-5,16H,1H3;/q;;;+3/p-3
InChIKeyIMALFSHRMABADU-UHFFFAOYSA-K
MW673.55 g/mol
LogP7.19
Rot. Bonds1

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

aluminum;4-(4-cyanophenyl)phenolate;bis(2-methyl-5-(trifluoromethyl)quinolin-8-olate) (PubChem CID 23135765) has the molecular formula C35H22AlF6N3O3 and a molecular weight of 673.55 g/mol. Its IUPAC name is aluminum;4-(4-cyanophenyl)phenolate;bis(2-methyl-5-(trifluoromethyl)quinolin-8-olate).

Molecular Properties

Compound Namealuminum;4-(4-cyanophenyl)phenolate;bis(2-methyl-5-(trifluoromethyl)quinolin-8-olate)
PubChem CID23135765
Molecular FormulaC35H22AlF6N3O3
Molecular Weight673.55 g/mol
Exact Mass673.14
IUPAC Namealuminum;4-(4-cyanophenyl)phenolate;bis(2-methyl-5-(trifluoromethyl)quinolin-8-olate)
SMILESCc1ccc2c(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.2C11H8F3NO.Al/c14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12;2*1-6-2-3-7-8(11(12,13)14)4-5-9(16)10(7)15-6;/h1-8,15H;2*2-5,16H,1H3;/q;;;+3/p-3
InChIKeyIMALFSHRMABADU-UHFFFAOYSA-K
XLogP7.19
TPSA118.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.55
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of aluminum;4-(4-cyanophenyl)phenolate;bis(2-methyl-5-(trifluoromethyl)quinolin-8-olate)?
The IUPAC name of aluminum;4-(4-cyanophenyl)phenolate;bis(2-methyl-5-(trifluoromethyl)quinolin-8-olate) (CID 23135765) is aluminum;4-(4-cyanophenyl)phenolate;bis(2-methyl-5-(trifluoromethyl)quinolin-8-olate).
What is the SMILES notation for aluminum;4-(4-cyanophenyl)phenolate;bis(2-methyl-5-(trifluoromethyl)quinolin-8-olate)?
The canonical SMILES for aluminum;4-(4-cyanophenyl)phenolate;bis(2-methyl-5-(trifluoromethyl)quinolin-8-olate) is 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;bis(2-methyl-5-(trifluoromethyl)quinolin-8-olate)?
The InChIKey is IMALFSHRMABADU-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H9NO.2C11H8F3NO.Al/c14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12;2*1-6-2-3-7-8(11(12,13)14)4-5-9(16)10(7)15-6;/h1-8,15H;2*2-5,16H,1H3;/q;;;+3/p-3.
What are the key properties of aluminum;4-(4-cyanophenyl)phenolate;bis(2-methyl-5-(trifluoromethyl)quinolin-8-olate)?
aluminum;4-(4-cyanophenyl)phenolate;bis(2-methyl-5-(trifluoromethyl)quinolin-8-olate) has a molecular weight of 673.55 g/mol, XLogP of 7.19, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;4-(4-cyanophenyl)phenolate;bis(2-methyl-5-(trifluoromethyl)quinolin-8-olate) is sourced from PubChem (CID 23135765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).