bis[(2-methylquinolin-8-yl)oxy]-[4-(2,3,4,5,6-pentafluorophenyl)phenoxy]alumane

C32H20AlF5N2O3 — CID 59399538

IUPACbis[(2-methylquinolin-8-yl)oxy]-[4-(2,3,4,5,6-pentafluorophenyl)phenoxy]alumane
SMILESCc1ccc2cccc(O[Al](Oc3ccc(-c4c(F)c(F)c(F)c(F)c4F)cc3)Oc3cccc4ccc(C)nc34)c2n1
InChIInChI=1S/C12H5F5O.2C10H9NO.Al/c13-8-7(5-1-3-6(18)4-2-5)9(14)11(16)12(17)10(8)15;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;/h1-4,18H;2*2-6,12H,1H3;/q;;;+3/p-3
InChIKeyMJWOIFNKGLBGKS-UHFFFAOYSA-K
MW602.50 g/mol
LogP8.28
Rot. Bonds7

About bis[(2-methylquinolin-8-yl)oxy]-[4-(2,3,4,5,6-pentafluorophenyl)phenoxy]alumane

bis[(2-methylquinolin-8-yl)oxy]-[4-(2,3,4,5,6-pentafluorophenyl)phenoxy]alumane (PubChem CID 59399538) has the molecular formula C32H20AlF5N2O3 and a molecular weight of 602.50 g/mol. Its IUPAC name is bis[(2-methylquinolin-8-yl)oxy]-[4-(2,3,4,5,6-pentafluorophenyl)phenoxy]alumane.

Molecular Properties

Compound Namebis[(2-methylquinolin-8-yl)oxy]-[4-(2,3,4,5,6-pentafluorophenyl)phenoxy]alumane
PubChem CID59399538
Molecular FormulaC32H20AlF5N2O3
Molecular Weight602.50 g/mol
Exact Mass602.12
IUPAC Namebis[(2-methylquinolin-8-yl)oxy]-[4-(2,3,4,5,6-pentafluorophenyl)phenoxy]alumane
SMILESCc1ccc2cccc(O[Al](Oc3ccc(-c4c(F)c(F)c(F)c(F)c4F)cc3)Oc3cccc4ccc(C)nc34)c2n1
InChIInChI=1S/C12H5F5O.2C10H9NO.Al/c13-8-7(5-1-3-6(18)4-2-5)9(14)11(16)12(17)10(8)15;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;/h1-4,18H;2*2-6,12H,1H3;/q;;;+3/p-3
InChIKeyMJWOIFNKGLBGKS-UHFFFAOYSA-K
XLogP8.28
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.50
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Cunilate
CID 56840841
Zinc bis(2-methylquinolin-8-olate)
CID 67132017
Bis(8-hydroxy-2-methylquinoline)-(4-phenylphenoxy)aluminum
CID 24941210
Zinc 8-hydroxyquinolinate
CID 162394451
(T-4)-Bis(8-quinolinolato-I masculineN1,I masculineO8)manganese
CID 171041055
(2R)-2-(2,3,4,5,6-pentafluorophenyl)-2-[[(2R)-2-(2,3,4,5,6-pentafluorophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]oxy]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 139151644
2,2'-(perfluoro-[1,1'-biphenyl]-2,2'-diyl)bis(2-([1,1'-biphenyl]-2-yl)-2H-2l4,3l4-[1,3,2]oxazaborolo[5,4,3-ij]quinoline)
CID 139173409
2,3,7,8-Tetrafluoro-5,10-bis(8-oxyquinolinato)-5,10-dihydroboranthrene
CID 168338855
CID 168338853
CID 168338853
Aluminum;bis(2-methyl-6-(trifluoromethyl)quinolin-8-olate);naphthalen-2-olate
CID 23023294
Aluminum tris(4-methyl-5-(trifluoromethyl)quinolin-8-olate)
CID 23079065
Aluminum;4-(4-cyanophenyl)phenolate;bis(2-methyl-5-(trifluoromethyl)quinolin-8-olate)
CID 23135765

Frequently Asked Questions

What is the IUPAC name of bis[(2-methylquinolin-8-yl)oxy]-[4-(2,3,4,5,6-pentafluorophenyl)phenoxy]alumane?
The IUPAC name of bis[(2-methylquinolin-8-yl)oxy]-[4-(2,3,4,5,6-pentafluorophenyl)phenoxy]alumane (CID 59399538) is bis[(2-methylquinolin-8-yl)oxy]-[4-(2,3,4,5,6-pentafluorophenyl)phenoxy]alumane.
What is the SMILES notation for bis[(2-methylquinolin-8-yl)oxy]-[4-(2,3,4,5,6-pentafluorophenyl)phenoxy]alumane?
The canonical SMILES for bis[(2-methylquinolin-8-yl)oxy]-[4-(2,3,4,5,6-pentafluorophenyl)phenoxy]alumane is Cc1ccc2cccc(O[Al](Oc3ccc(-c4c(F)c(F)c(F)c(F)c4F)cc3)Oc3cccc4ccc(C)nc34)c2n1.
What is the InChIKey of bis[(2-methylquinolin-8-yl)oxy]-[4-(2,3,4,5,6-pentafluorophenyl)phenoxy]alumane?
The InChIKey is MJWOIFNKGLBGKS-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H5F5O.2C10H9NO.Al/c13-8-7(5-1-3-6(18)4-2-5)9(14)11(16)12(17)10(8)15;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;/h1-4,18H;2*2-6,12H,1H3;/q;;;+3/p-3.
What are the key properties of bis[(2-methylquinolin-8-yl)oxy]-[4-(2,3,4,5,6-pentafluorophenyl)phenoxy]alumane?
bis[(2-methylquinolin-8-yl)oxy]-[4-(2,3,4,5,6-pentafluorophenyl)phenoxy]alumane has a molecular weight of 602.50 g/mol, XLogP of 8.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-methylquinolin-8-yl)oxy]-[4-(2,3,4,5,6-pentafluorophenyl)phenoxy]alumane is sourced from PubChem (CID 59399538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).