digallium;tris(2,2-dimethylpropanoate);tetrakis(2-methylquinolin-8-ol);tribenzoate

C76H78Ga2N4O16 — CID 22625459

IUPACdigallium;tris(2,2-dimethylpropanoate);tetrakis(2-methylquinolin-8-ol);tribenzoate
SMILESCC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].Cc1ccc2cccc(O)c2n1.Cc1ccc2cccc(O)c2n1.Cc1ccc2cccc(O)c2n1.Cc1ccc2cccc(O)c2n1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Ga+3].[Ga+3]
InChIInChI=1S/4C10H9NO.3C7H6O2.3C5H10O2.2Ga/c4*1-7-5-6-8-3-2-4-9(12)10(8)11-7;3*8-7(9)6-4-2-1-3-5-6;3*1-5(2,3)4(6)7;;/h4*2-6,12H,1H3;3*1-5H,(H,8,9);3*1-3H3,(H,6,7);;/q;;;;;;;;;;2*+3/p-6
InChIKeyPTSAIBUVQYPYQJ-UHFFFAOYSA-H
MW1442.92 g/mol
LogP7.73
Rot. Bonds3

About digallium;tris(2,2-dimethylpropanoate);tetrakis(2-methylquinolin-8-ol);tribenzoate

digallium;tris(2,2-dimethylpropanoate);tetrakis(2-methylquinolin-8-ol);tribenzoate (PubChem CID 22625459) has the molecular formula C76H78Ga2N4O16 and a molecular weight of 1442.92 g/mol. Its IUPAC name is digallium;tris(2,2-dimethylpropanoate);tetrakis(2-methylquinolin-8-ol);tribenzoate.

Molecular Properties

Compound Namedigallium;tris(2,2-dimethylpropanoate);tetrakis(2-methylquinolin-8-ol);tribenzoate
PubChem CID22625459
Molecular FormulaC76H78Ga2N4O16
Molecular Weight1442.92 g/mol
Exact Mass1440.39
IUPAC Namedigallium;tris(2,2-dimethylpropanoate);tetrakis(2-methylquinolin-8-ol);tribenzoate
SMILESCC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].Cc1ccc2cccc(O)c2n1.Cc1ccc2cccc(O)c2n1.Cc1ccc2cccc(O)c2n1.Cc1ccc2cccc(O)c2n1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Ga+3].[Ga+3]
InChIInChI=1S/4C10H9NO.3C7H6O2.3C5H10O2.2Ga/c4*1-7-5-6-8-3-2-4-9(12)10(8)11-7;3*8-7(9)6-4-2-1-3-5-6;3*1-5(2,3)4(6)7;;/h4*2-6,12H,1H3;3*1-5H,(H,8,9);3*1-3H3,(H,6,7);;/q;;;;;;;;;;2*+3/p-6
InChIKeyPTSAIBUVQYPYQJ-UHFFFAOYSA-H
XLogP7.73
TPSA373.26 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds3
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001442.92
LogP ≤ 57.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze digallium;tris(2,2-dimethylpropanoate);tetrakis(2-methylquinolin-8-ol);tribenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of digallium;tris(2,2-dimethylpropanoate);tetrakis(2-methylquinolin-8-ol);tribenzoate?
The IUPAC name of digallium;tris(2,2-dimethylpropanoate);tetrakis(2-methylquinolin-8-ol);tribenzoate (CID 22625459) is digallium;tris(2,2-dimethylpropanoate);tetrakis(2-methylquinolin-8-ol);tribenzoate.
What is the SMILES notation for digallium;tris(2,2-dimethylpropanoate);tetrakis(2-methylquinolin-8-ol);tribenzoate?
The canonical SMILES for digallium;tris(2,2-dimethylpropanoate);tetrakis(2-methylquinolin-8-ol);tribenzoate is CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].Cc1ccc2cccc(O)c2n1.Cc1ccc2cccc(O)c2n1.Cc1ccc2cccc(O)c2n1.Cc1ccc2cccc(O)c2n1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Ga+3].[Ga+3].
What is the InChIKey of digallium;tris(2,2-dimethylpropanoate);tetrakis(2-methylquinolin-8-ol);tribenzoate?
The InChIKey is PTSAIBUVQYPYQJ-UHFFFAOYSA-H. The full InChI is InChI=1S/4C10H9NO.3C7H6O2.3C5H10O2.2Ga/c4*1-7-5-6-8-3-2-4-9(12)10(8)11-7;3*8-7(9)6-4-2-1-3-5-6;3*1-5(2,3)4(6)7;;/h4*2-6,12H,1H3;3*1-5H,(H,8,9);3*1-3H3,(H,6,7);;/q;;;;;;;;;;2*+3/p-6.
What are the key properties of digallium;tris(2,2-dimethylpropanoate);tetrakis(2-methylquinolin-8-ol);tribenzoate?
digallium;tris(2,2-dimethylpropanoate);tetrakis(2-methylquinolin-8-ol);tribenzoate has a molecular weight of 1442.92 g/mol, XLogP of 7.73, 3 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for digallium;tris(2,2-dimethylpropanoate);tetrakis(2-methylquinolin-8-ol);tribenzoate is sourced from PubChem (CID 22625459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).