bis[[2-methyl-6-(trifluoromethyl)quinolin-8-yl]oxy]-naphthalen-2-yloxyalumane

C32H21AlF6N2O3 — CID 159417401

IUPACbis[[2-methyl-6-(trifluoromethyl)quinolin-8-yl]oxy]-naphthalen-2-yloxyalumane
SMILESCc1ccc2cc(C(F)(F)F)cc(O[Al](Oc3ccc4ccccc4c3)Oc3cc(C(F)(F)F)cc4ccc(C)nc34)c2n1
InChIInChI=1S/2C11H8F3NO.C10H8O.Al/c2*1-6-2-3-7-4-8(11(12,13)14)5-9(16)10(7)15-6;11-10-6-5-8-3-1-2-4-9(8)7-10;/h2*2-5,16H,1H3;1-7,11H;/q;;;+3/p-3
InChIKeyLPIGJBNGROENPD-UHFFFAOYSA-K
MW622.50 g/mol
LogP9.11
Rot. Bonds6

About bis[[2-methyl-6-(trifluoromethyl)quinolin-8-yl]oxy]-naphthalen-2-yloxyalumane

bis[[2-methyl-6-(trifluoromethyl)quinolin-8-yl]oxy]-naphthalen-2-yloxyalumane (PubChem CID 159417401) has the molecular formula C32H21AlF6N2O3 and a molecular weight of 622.50 g/mol. Its IUPAC name is bis[[2-methyl-6-(trifluoromethyl)quinolin-8-yl]oxy]-naphthalen-2-yloxyalumane.

Molecular Properties

Compound Namebis[[2-methyl-6-(trifluoromethyl)quinolin-8-yl]oxy]-naphthalen-2-yloxyalumane
PubChem CID159417401
Molecular FormulaC32H21AlF6N2O3
Molecular Weight622.50 g/mol
Exact Mass622.13
IUPAC Namebis[[2-methyl-6-(trifluoromethyl)quinolin-8-yl]oxy]-naphthalen-2-yloxyalumane
SMILESCc1ccc2cc(C(F)(F)F)cc(O[Al](Oc3ccc4ccccc4c3)Oc3cc(C(F)(F)F)cc4ccc(C)nc34)c2n1
InChIInChI=1S/2C11H8F3NO.C10H8O.Al/c2*1-6-2-3-7-4-8(11(12,13)14)5-9(16)10(7)15-6;11-10-6-5-8-3-1-2-4-9(8)7-10;/h2*2-5,16H,1H3;1-7,11H;/q;;;+3/p-3
InChIKeyLPIGJBNGROENPD-UHFFFAOYSA-K
XLogP9.11
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.50
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis[[2-methyl-6-(trifluoromethyl)quinolin-8-yl]oxy]-naphthalen-2-yloxyalumane?
The IUPAC name of bis[[2-methyl-6-(trifluoromethyl)quinolin-8-yl]oxy]-naphthalen-2-yloxyalumane (CID 159417401) is bis[[2-methyl-6-(trifluoromethyl)quinolin-8-yl]oxy]-naphthalen-2-yloxyalumane.
What is the SMILES notation for bis[[2-methyl-6-(trifluoromethyl)quinolin-8-yl]oxy]-naphthalen-2-yloxyalumane?
The canonical SMILES for bis[[2-methyl-6-(trifluoromethyl)quinolin-8-yl]oxy]-naphthalen-2-yloxyalumane is Cc1ccc2cc(C(F)(F)F)cc(O[Al](Oc3ccc4ccccc4c3)Oc3cc(C(F)(F)F)cc4ccc(C)nc34)c2n1.
What is the InChIKey of bis[[2-methyl-6-(trifluoromethyl)quinolin-8-yl]oxy]-naphthalen-2-yloxyalumane?
The InChIKey is LPIGJBNGROENPD-UHFFFAOYSA-K. The full InChI is InChI=1S/2C11H8F3NO.C10H8O.Al/c2*1-6-2-3-7-4-8(11(12,13)14)5-9(16)10(7)15-6;11-10-6-5-8-3-1-2-4-9(8)7-10;/h2*2-5,16H,1H3;1-7,11H;/q;;;+3/p-3.
What are the key properties of bis[[2-methyl-6-(trifluoromethyl)quinolin-8-yl]oxy]-naphthalen-2-yloxyalumane?
bis[[2-methyl-6-(trifluoromethyl)quinolin-8-yl]oxy]-naphthalen-2-yloxyalumane has a molecular weight of 622.50 g/mol, XLogP of 9.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[2-methyl-6-(trifluoromethyl)quinolin-8-yl]oxy]-naphthalen-2-yloxyalumane is sourced from PubChem (CID 159417401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).