bis[[5-(2-butan-2-yl-6-methylphenyl)-6-methylquinolin-8-yl]oxy]-quinolin-8-yloxyalumane

C51H50AlN3O3 — CID 140706734

IUPACbis[[5-(2-butan-2-yl-6-methylphenyl)-6-methylquinolin-8-yl]oxy]-quinolin-8-yloxyalumane
SMILESCCC(C)c1cccc(C)c1-c1c(C)cc(O[Al](Oc2cccc3cccnc23)Oc2cc(C)c(-c3c(C)cccc3C(C)CC)c3cccnc23)c2ncccc12
InChIInChI=1S/2C21H23NO.C9H7NO.Al/c2*1-5-13(2)16-9-6-8-14(3)19(16)20-15(4)12-18(23)21-17(20)10-7-11-22-21;11-8-5-1-3-7-4-2-6-10-9(7)8;/h2*6-13,23H,5H2,1-4H3;1-6,11H;/q;;;+3/p-3
InChIKeyLNAVFNVGMFDEGC-UHFFFAOYSA-K
MW779.96 g/mol
LogP13.45
Rot. Bonds12

About bis[[5-(2-butan-2-yl-6-methylphenyl)-6-methylquinolin-8-yl]oxy]-quinolin-8-yloxyalumane

bis[[5-(2-butan-2-yl-6-methylphenyl)-6-methylquinolin-8-yl]oxy]-quinolin-8-yloxyalumane (PubChem CID 140706734) has the molecular formula C51H50AlN3O3 and a molecular weight of 779.96 g/mol. Its IUPAC name is bis[[5-(2-butan-2-yl-6-methylphenyl)-6-methylquinolin-8-yl]oxy]-quinolin-8-yloxyalumane.

Molecular Properties

Compound Namebis[[5-(2-butan-2-yl-6-methylphenyl)-6-methylquinolin-8-yl]oxy]-quinolin-8-yloxyalumane
PubChem CID140706734
Molecular FormulaC51H50AlN3O3
Molecular Weight779.96 g/mol
Exact Mass779.37
IUPAC Namebis[[5-(2-butan-2-yl-6-methylphenyl)-6-methylquinolin-8-yl]oxy]-quinolin-8-yloxyalumane
SMILESCCC(C)c1cccc(C)c1-c1c(C)cc(O[Al](Oc2cccc3cccnc23)Oc2cc(C)c(-c3c(C)cccc3C(C)CC)c3cccnc23)c2ncccc12
InChIInChI=1S/2C21H23NO.C9H7NO.Al/c2*1-5-13(2)16-9-6-8-14(3)19(16)20-15(4)12-18(23)21-17(20)10-7-11-22-21;11-8-5-1-3-7-4-2-6-10-9(7)8;/h2*6-13,23H,5H2,1-4H3;1-6,11H;/q;;;+3/p-3
InChIKeyLNAVFNVGMFDEGC-UHFFFAOYSA-K
XLogP13.45
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.96
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis[[5-(2-butan-2-yl-6-methylphenyl)-6-methylquinolin-8-yl]oxy]-quinolin-8-yloxyalumane?
The IUPAC name of bis[[5-(2-butan-2-yl-6-methylphenyl)-6-methylquinolin-8-yl]oxy]-quinolin-8-yloxyalumane (CID 140706734) is bis[[5-(2-butan-2-yl-6-methylphenyl)-6-methylquinolin-8-yl]oxy]-quinolin-8-yloxyalumane.
What is the SMILES notation for bis[[5-(2-butan-2-yl-6-methylphenyl)-6-methylquinolin-8-yl]oxy]-quinolin-8-yloxyalumane?
The canonical SMILES for bis[[5-(2-butan-2-yl-6-methylphenyl)-6-methylquinolin-8-yl]oxy]-quinolin-8-yloxyalumane is CCC(C)c1cccc(C)c1-c1c(C)cc(O[Al](Oc2cccc3cccnc23)Oc2cc(C)c(-c3c(C)cccc3C(C)CC)c3cccnc23)c2ncccc12.
What is the InChIKey of bis[[5-(2-butan-2-yl-6-methylphenyl)-6-methylquinolin-8-yl]oxy]-quinolin-8-yloxyalumane?
The InChIKey is LNAVFNVGMFDEGC-UHFFFAOYSA-K. The full InChI is InChI=1S/2C21H23NO.C9H7NO.Al/c2*1-5-13(2)16-9-6-8-14(3)19(16)20-15(4)12-18(23)21-17(20)10-7-11-22-21;11-8-5-1-3-7-4-2-6-10-9(7)8;/h2*6-13,23H,5H2,1-4H3;1-6,11H;/q;;;+3/p-3.
What are the key properties of bis[[5-(2-butan-2-yl-6-methylphenyl)-6-methylquinolin-8-yl]oxy]-quinolin-8-yloxyalumane?
bis[[5-(2-butan-2-yl-6-methylphenyl)-6-methylquinolin-8-yl]oxy]-quinolin-8-yloxyalumane has a molecular weight of 779.96 g/mol, XLogP of 13.45, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[5-(2-butan-2-yl-6-methylphenyl)-6-methylquinolin-8-yl]oxy]-quinolin-8-yloxyalumane is sourced from PubChem (CID 140706734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).