bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-2-methylbut-2-enedioate

C45H36Ga2N4O8 — CID 59044607

IUPACbis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-2-methylbut-2-enedioate
SMILESC/C(=C/C(=O)O[Ga](Oc1cccc2ccc(C)nc12)Oc1cccc2ccc(C)nc12)C(=O)O[Ga](Oc1cccc2ccc(C)nc12)Oc1cccc2ccc(C)nc12
InChIInChI=1S/4C10H9NO.C5H6O4.2Ga/c4*1-7-5-6-8-3-2-4-9(12)10(8)11-7;1-3(5(8)9)2-4(6)7;;/h4*2-6,12H,1H3;2H,1H3,(H,6,7)(H,8,9);;/q;;;;;2*+3/p-6/b;;;;3-2-;;
InChIKeyRKTCOEUQVUICFO-FQMGSLILSA-H
MW900.25 g/mol
LogP8.73
Rot. Bonds12

About bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-2-methylbut-2-enedioate

bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-2-methylbut-2-enedioate (PubChem CID 59044607) has the molecular formula C45H36Ga2N4O8 and a molecular weight of 900.25 g/mol. Its IUPAC name is bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-2-methylbut-2-enedioate.

Molecular Properties

Compound Namebis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-2-methylbut-2-enedioate
PubChem CID59044607
Molecular FormulaC45H36Ga2N4O8
Molecular Weight900.25 g/mol
Exact Mass898.10
IUPAC Namebis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-2-methylbut-2-enedioate
SMILESC/C(=C/C(=O)O[Ga](Oc1cccc2ccc(C)nc12)Oc1cccc2ccc(C)nc12)C(=O)O[Ga](Oc1cccc2ccc(C)nc12)Oc1cccc2ccc(C)nc12
InChIInChI=1S/4C10H9NO.C5H6O4.2Ga/c4*1-7-5-6-8-3-2-4-9(12)10(8)11-7;1-3(5(8)9)2-4(6)7;;/h4*2-6,12H,1H3;2H,1H3,(H,6,7)(H,8,9);;/q;;;;;2*+3/p-6/b;;;;3-2-;;
InChIKeyRKTCOEUQVUICFO-FQMGSLILSA-H
XLogP8.73
TPSA141.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.25
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-2-methylbut-2-enedioate with MolForge

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Related Compounds

Lithium tetra(2-methyl-8-hydroxyquinolinato)boron
CID 23714786
Tetrakis(quinolin-8-olate);zirconium(4+)
CID 139195714
Tetrakis[(2-methylquinolin-8-yl)oxy]boranuide
CID 4362975
[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
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
Bis(2-methyl-8-quinolinolato) Molybdenum
CID 139054921
Iron(3+);tris(2-methylquinolin-8-olate)
CID 139058244
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
Di-mu-ethanolato-bis[diethanolato(2-methylquinolin-8-olato)titanium(IV)]
CID 139077877
Tetrakis(8-quinolinolato-kappa^2^N,O)hafnium(IV) dimethylformamide solvate monohydrate
CID 139078843
1,1-bis[kappa-O,N-(8-oxyquinolinato)]silacyclohexane
CID 139102092

Frequently Asked Questions

What is the IUPAC name of bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-2-methylbut-2-enedioate?
The IUPAC name of bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-2-methylbut-2-enedioate (CID 59044607) is bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-2-methylbut-2-enedioate.
What is the SMILES notation for bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-2-methylbut-2-enedioate?
The canonical SMILES for bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-2-methylbut-2-enedioate is C/C(=C/C(=O)O[Ga](Oc1cccc2ccc(C)nc12)Oc1cccc2ccc(C)nc12)C(=O)O[Ga](Oc1cccc2ccc(C)nc12)Oc1cccc2ccc(C)nc12.
What is the InChIKey of bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-2-methylbut-2-enedioate?
The InChIKey is RKTCOEUQVUICFO-FQMGSLILSA-H. The full InChI is InChI=1S/4C10H9NO.C5H6O4.2Ga/c4*1-7-5-6-8-3-2-4-9(12)10(8)11-7;1-3(5(8)9)2-4(6)7;;/h4*2-6,12H,1H3;2H,1H3,(H,6,7)(H,8,9);;/q;;;;;2*+3/p-6/b;;;;3-2-;;.
What are the key properties of bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-2-methylbut-2-enedioate?
bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-2-methylbut-2-enedioate has a molecular weight of 900.25 g/mol, XLogP of 8.73, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-2-methylbut-2-enedioate is sourced from PubChem (CID 59044607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).