bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-but-2-enedioate;(Z)-but-2-enedioic acid;2-methylquinolin-8-ol;hydrate

C58H49Ga2N5O14 — CID 158907162

IUPACbis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-but-2-enedioate;(Z)-but-2-enedioic acid;2-methylquinolin-8-ol;hydrate
SMILESCc1ccc2cccc(O)c2n1.Cc1ccc2cccc(O[Ga](OC(=O)/C=C\C(=O)O[Ga](Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)c2n1.O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/5C10H9NO.2C4H4O4.2Ga.H2O/c5*1-7-5-6-8-3-2-4-9(12)10(8)11-7;2*5-3(6)1-2-4(7)8;;;/h5*2-6,12H,1H3;2*1-2H,(H,5,6)(H,7,8);;;1H2/q;;;;;;;2*+3;/p-6/b;;;;;2*2-1-;;;
InChIKeyJGENDFCIHHOYFO-YUJXJJTFSA-H
MW1179.50 g/mol
LogP9.48
Rot. Bonds14

About bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-but-2-enedioate;(Z)-but-2-enedioic acid;2-methylquinolin-8-ol;hydrate

bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-but-2-enedioate;(Z)-but-2-enedioic acid;2-methylquinolin-8-ol;hydrate (PubChem CID 158907162) has the molecular formula C58H49Ga2N5O14 and a molecular weight of 1179.50 g/mol. Its IUPAC name is bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-but-2-enedioate;(Z)-but-2-enedioic acid;2-methylquinolin-8-ol;hydrate.

Molecular Properties

Compound Namebis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-but-2-enedioate;(Z)-but-2-enedioic acid;2-methylquinolin-8-ol;hydrate
PubChem CID158907162
Molecular FormulaC58H49Ga2N5O14
Molecular Weight1179.50 g/mol
Exact Mass1177.18
IUPAC Namebis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-but-2-enedioate;(Z)-but-2-enedioic acid;2-methylquinolin-8-ol;hydrate
SMILESCc1ccc2cccc(O)c2n1.Cc1ccc2cccc(O[Ga](OC(=O)/C=C\C(=O)O[Ga](Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)c2n1.O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/5C10H9NO.2C4H4O4.2Ga.H2O/c5*1-7-5-6-8-3-2-4-9(12)10(8)11-7;2*5-3(6)1-2-4(7)8;;;/h5*2-6,12H,1H3;2*1-2H,(H,5,6)(H,7,8);;;1H2/q;;;;;;;2*+3;/p-6/b;;;;;2*2-1-;;;
InChIKeyJGENDFCIHHOYFO-YUJXJJTFSA-H
XLogP9.48
TPSA280.30 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001179.50
LogP ≤ 59.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Tris-aluminum-8-hydroxyquinolinate
CID 129652954
[2,6-Bis(3,5-dimethylphenyl)phenoxy]-bis[(2-methylquinolin-8-yl)oxy]gallane;(2-tert-butylphenoxy)-bis[(2-methylquinolin-8-yl)oxy]gallane;(2,6-ditert-butylphenoxy)-bis[(2-methylquinolin-8-yl)oxy]gallane;(2,6-dimethyl-4-phenylphenoxy)-bis[[2-(trifluoromethyl)quinolin-8-yl]oxy]gallane
CID 157981729
[Acetyloxy(phenyl)-lambda3-iodanyl] 2,2,2-trifluoroacetate;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cobalt;2,2,2-trifluoroacetic acid
CID 158089715
Bis[(2-methylquinolin-8-yl)oxy]gallanyl acetate;bis[(2-methylquinolin-8-yl)oxy]gallanyl 2,2-dimethylpropanoate;bis[(2-methylquinolin-8-yl)oxy]gallanyloxy-bis[(2-methylquinolin-8-yl)oxy]gallane;2-[3,5-bis(3-phenylquinoxalin-2-yl)phenyl]-3-phenylquinoxaline;tris(1,1,1-trifluoroethane)
CID 160193622
Vanadium 8-hydroxyquinolinate
CID 129675749
Tungsten(VI) 8-hydroxy-quinolate
CID 129773018
copper bis(2-[(E)-2-(2-hydroxyphenyl)ethenyl]quinolin-8-olate)
CID 139042208
Methoxyoxobis(quinolin-8-olato-kappa^2^N,O)vanadium(V)
CID 139071859
Tetrakis(quinolin-8-olato-kappa^2^N,O)hafnium(IV) toluene disolvate
CID 139077805
Bis(8-hydroxy-2-methylquinolinium) bis(pyridine-2,6-dicarboxylato)nickelate(II) methanol monosolvate monohydrate
CID 139081424
Hexakis(2-methylquinolin-8-olate);tris(palladium(2+))
CID 139145173
Tetraoxidanium;bis(iron(2+));tetrakis(quinoline-2-carboxylate);quinoline-2-carboxylic acid;dihydrate
CID 168308644

Frequently Asked Questions

What is the IUPAC name of bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-but-2-enedioate;(Z)-but-2-enedioic acid;2-methylquinolin-8-ol;hydrate?
The IUPAC name of bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-but-2-enedioate;(Z)-but-2-enedioic acid;2-methylquinolin-8-ol;hydrate (CID 158907162) is bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-but-2-enedioate;(Z)-but-2-enedioic acid;2-methylquinolin-8-ol;hydrate.
What is the SMILES notation for bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-but-2-enedioate;(Z)-but-2-enedioic acid;2-methylquinolin-8-ol;hydrate?
The canonical SMILES for bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-but-2-enedioate;(Z)-but-2-enedioic acid;2-methylquinolin-8-ol;hydrate is Cc1ccc2cccc(O)c2n1.Cc1ccc2cccc(O[Ga](OC(=O)/C=C\C(=O)O[Ga](Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)c2n1.O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-but-2-enedioate;(Z)-but-2-enedioic acid;2-methylquinolin-8-ol;hydrate?
The InChIKey is JGENDFCIHHOYFO-YUJXJJTFSA-H. The full InChI is InChI=1S/5C10H9NO.2C4H4O4.2Ga.H2O/c5*1-7-5-6-8-3-2-4-9(12)10(8)11-7;2*5-3(6)1-2-4(7)8;;;/h5*2-6,12H,1H3;2*1-2H,(H,5,6)(H,7,8);;;1H2/q;;;;;;;2*+3;/p-6/b;;;;;2*2-1-;;;.
What are the key properties of bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-but-2-enedioate;(Z)-but-2-enedioic acid;2-methylquinolin-8-ol;hydrate?
bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-but-2-enedioate;(Z)-but-2-enedioic acid;2-methylquinolin-8-ol;hydrate has a molecular weight of 1179.50 g/mol, XLogP of 9.48, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-but-2-enedioate;(Z)-but-2-enedioic acid;2-methylquinolin-8-ol;hydrate is sourced from PubChem (CID 158907162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).