aluminum tris(4-methyl-5-(trifluoromethyl)quinolin-8-olate)

C33H21AlF9N3O3 — CID 23079065

IUPACaluminum tris(4-methyl-5-(trifluoromethyl)quinolin-8-olate)
SMILESCc1ccnc2c([O-])ccc(C(F)(F)F)c12.Cc1ccnc2c([O-])ccc(C(F)(F)F)c12.Cc1ccnc2c([O-])ccc(C(F)(F)F)c12.[Al+3]
InChIInChI=1S/3C11H8F3NO.Al/c3*1-6-4-5-15-10-8(16)3-2-7(9(6)10)11(12,13)14;/h3*2-5,16H,1H3;/q;;;+3/p-3
InChIKeyWJNWGMBCKFIFDS-UHFFFAOYSA-K
MW705.51 g/mol
LogP7.53
Rot. Bonds

About aluminum tris(4-methyl-5-(trifluoromethyl)quinolin-8-olate)

aluminum tris(4-methyl-5-(trifluoromethyl)quinolin-8-olate) (PubChem CID 23079065) has the molecular formula C33H21AlF9N3O3 and a molecular weight of 705.51 g/mol. Its IUPAC name is aluminum tris(4-methyl-5-(trifluoromethyl)quinolin-8-olate).

Molecular Properties

Compound Namealuminum tris(4-methyl-5-(trifluoromethyl)quinolin-8-olate)
PubChem CID23079065
Molecular FormulaC33H21AlF9N3O3
Molecular Weight705.51 g/mol
Exact Mass705.13
IUPAC Namealuminum tris(4-methyl-5-(trifluoromethyl)quinolin-8-olate)
SMILESCc1ccnc2c([O-])ccc(C(F)(F)F)c12.Cc1ccnc2c([O-])ccc(C(F)(F)F)c12.Cc1ccnc2c([O-])ccc(C(F)(F)F)c12.[Al+3]
InChIInChI=1S/3C11H8F3NO.Al/c3*1-6-4-5-15-10-8(16)3-2-7(9(6)10)11(12,13)14;/h3*2-5,16H,1H3;/q;;;+3/p-3
InChIKeyWJNWGMBCKFIFDS-UHFFFAOYSA-K
XLogP7.53
TPSA107.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.51
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of aluminum tris(4-methyl-5-(trifluoromethyl)quinolin-8-olate)?
The IUPAC name of aluminum tris(4-methyl-5-(trifluoromethyl)quinolin-8-olate) (CID 23079065) is aluminum tris(4-methyl-5-(trifluoromethyl)quinolin-8-olate).
What is the SMILES notation for aluminum tris(4-methyl-5-(trifluoromethyl)quinolin-8-olate)?
The canonical SMILES for aluminum tris(4-methyl-5-(trifluoromethyl)quinolin-8-olate) is Cc1ccnc2c([O-])ccc(C(F)(F)F)c12.Cc1ccnc2c([O-])ccc(C(F)(F)F)c12.Cc1ccnc2c([O-])ccc(C(F)(F)F)c12.[Al+3].
What is the InChIKey of aluminum tris(4-methyl-5-(trifluoromethyl)quinolin-8-olate)?
The InChIKey is WJNWGMBCKFIFDS-UHFFFAOYSA-K. The full InChI is InChI=1S/3C11H8F3NO.Al/c3*1-6-4-5-15-10-8(16)3-2-7(9(6)10)11(12,13)14;/h3*2-5,16H,1H3;/q;;;+3/p-3.
What are the key properties of aluminum tris(4-methyl-5-(trifluoromethyl)quinolin-8-olate)?
aluminum tris(4-methyl-5-(trifluoromethyl)quinolin-8-olate) has a molecular weight of 705.51 g/mol, XLogP of 7.53, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(4-methyl-5-(trifluoromethyl)quinolin-8-olate) is sourced from PubChem (CID 23079065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).