(5-fluoro-1-methylquinolin-1-ium-8-yl)oxy-bis[(5-fluoroquinolin-8-yl)oxy]alumane

C28H18AlF3N3O3+ — CID 59288622

IUPAC(5-fluoro-1-methylquinolin-1-ium-8-yl)oxy-bis[(5-fluoroquinolin-8-yl)oxy]alumane
SMILESC[n+]1cccc2c(F)ccc(O[Al](Oc3ccc(F)c4cccnc34)Oc3ccc(F)c4cccnc34)c21
InChIInChI=1S/C10H8FNO.2C9H6FNO.Al/c1-12-6-2-3-7-8(11)4-5-9(13)10(7)12;2*10-7-3-4-8(12)9-6(7)2-1-5-11-9;/h2-6H,1H3;2*1-5,12H;/q;;;+3/p-2
InChIKeyOCGYXTWYPZNCRT-UHFFFAOYSA-L
MW528.45 g/mol
LogP5.70
Rot. Bonds6

About (5-fluoro-1-methylquinolin-1-ium-8-yl)oxy-bis[(5-fluoroquinolin-8-yl)oxy]alumane

(5-fluoro-1-methylquinolin-1-ium-8-yl)oxy-bis[(5-fluoroquinolin-8-yl)oxy]alumane (PubChem CID 59288622) has the molecular formula C28H18AlF3N3O3+ and a molecular weight of 528.45 g/mol. Its IUPAC name is (5-fluoro-1-methylquinolin-1-ium-8-yl)oxy-bis[(5-fluoroquinolin-8-yl)oxy]alumane.

Molecular Properties

Compound Name(5-fluoro-1-methylquinolin-1-ium-8-yl)oxy-bis[(5-fluoroquinolin-8-yl)oxy]alumane
PubChem CID59288622
Molecular FormulaC28H18AlF3N3O3+
Molecular Weight528.45 g/mol
Exact Mass528.11
IUPAC Name(5-fluoro-1-methylquinolin-1-ium-8-yl)oxy-bis[(5-fluoroquinolin-8-yl)oxy]alumane
SMILESC[n+]1cccc2c(F)ccc(O[Al](Oc3ccc(F)c4cccnc34)Oc3ccc(F)c4cccnc34)c21
InChIInChI=1S/C10H8FNO.2C9H6FNO.Al/c1-12-6-2-3-7-8(11)4-5-9(13)10(7)12;2*10-7-3-4-8(12)9-6(7)2-1-5-11-9;/h2-6H,1H3;2*1-5,12H;/q;;;+3/p-2
InChIKeyOCGYXTWYPZNCRT-UHFFFAOYSA-L
XLogP5.70
TPSA57.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.45
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Oxine-copper
CID 3032555
Tris-(8-hydroxyquinoline)aluminum
CID 16683111
Indium In-111 Oxyquinoline
CID 119117
Cunilate
CID 56840841
Tris(8-hydroxyquinolinato)gallium
CID 9806063
Indium oxine
CID 3034762
GNF-Pf-3485
CID 2904976
1-(3-Carbazol-9-yl-2-hydroxy-propyl)-8-hydroxy-quinolinium
CID 2904977
Bis(quinolin-8-olato-N1,O8)nickel
CID 84198
Gallium 8-hydroxyquinolinate
CID 16686135
Zinc oxyquinolate
CID 84127
Magnesium, bis(8-quinolinolato-kappaN1,kappaO8)-, (T-4)-
CID 106206

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-1-methylquinolin-1-ium-8-yl)oxy-bis[(5-fluoroquinolin-8-yl)oxy]alumane?
The IUPAC name of (5-fluoro-1-methylquinolin-1-ium-8-yl)oxy-bis[(5-fluoroquinolin-8-yl)oxy]alumane (CID 59288622) is (5-fluoro-1-methylquinolin-1-ium-8-yl)oxy-bis[(5-fluoroquinolin-8-yl)oxy]alumane.
What is the SMILES notation for (5-fluoro-1-methylquinolin-1-ium-8-yl)oxy-bis[(5-fluoroquinolin-8-yl)oxy]alumane?
The canonical SMILES for (5-fluoro-1-methylquinolin-1-ium-8-yl)oxy-bis[(5-fluoroquinolin-8-yl)oxy]alumane is C[n+]1cccc2c(F)ccc(O[Al](Oc3ccc(F)c4cccnc34)Oc3ccc(F)c4cccnc34)c21.
What is the InChIKey of (5-fluoro-1-methylquinolin-1-ium-8-yl)oxy-bis[(5-fluoroquinolin-8-yl)oxy]alumane?
The InChIKey is OCGYXTWYPZNCRT-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H8FNO.2C9H6FNO.Al/c1-12-6-2-3-7-8(11)4-5-9(13)10(7)12;2*10-7-3-4-8(12)9-6(7)2-1-5-11-9;/h2-6H,1H3;2*1-5,12H;/q;;;+3/p-2.
What are the key properties of (5-fluoro-1-methylquinolin-1-ium-8-yl)oxy-bis[(5-fluoroquinolin-8-yl)oxy]alumane?
(5-fluoro-1-methylquinolin-1-ium-8-yl)oxy-bis[(5-fluoroquinolin-8-yl)oxy]alumane has a molecular weight of 528.45 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-1-methylquinolin-1-ium-8-yl)oxy-bis[(5-fluoroquinolin-8-yl)oxy]alumane is sourced from PubChem (CID 59288622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).