gallium;hexakis(2-methylquinoline-8-carboxylic acid);tris(naphthalen-1-olate)

C96H75GaN6O15 — CID 173278662

IUPACgallium;hexakis(2-methylquinoline-8-carboxylic acid);tris(naphthalen-1-olate)
SMILESCc1ccc2cccc(C(=O)O)c2n1.Cc1ccc2cccc(C(=O)O)c2n1.Cc1ccc2cccc(C(=O)O)c2n1.Cc1ccc2cccc(C(=O)O)c2n1.Cc1ccc2cccc(C(=O)O)c2n1.Cc1ccc2cccc(C(=O)O)c2n1.[Ga+3].[O-]c1cccc2ccccc12.[O-]c1cccc2ccccc12.[O-]c1cccc2ccccc12
InChIInChI=1S/6C11H9NO2.3C10H8O.Ga/c6*1-7-5-6-8-3-2-4-9(11(13)14)10(8)12-7;3*11-10-7-3-5-8-4-1-2-6-9(8)10;/h6*2-6H,1H3,(H,13,14);3*1-7,11H;/q;;;;;;;;;+3/p-3
InChIKeyMZJASEVTFGVKLN-UHFFFAOYSA-K
MW1622.41 g/mol
LogP18.81
Rot. Bonds6

About gallium;hexakis(2-methylquinoline-8-carboxylic acid);tris(naphthalen-1-olate)

gallium;hexakis(2-methylquinoline-8-carboxylic acid);tris(naphthalen-1-olate) (PubChem CID 173278662) has the molecular formula C96H75GaN6O15 and a molecular weight of 1622.41 g/mol. Its IUPAC name is gallium;hexakis(2-methylquinoline-8-carboxylic acid);tris(naphthalen-1-olate).

Molecular Properties

Compound Namegallium;hexakis(2-methylquinoline-8-carboxylic acid);tris(naphthalen-1-olate)
PubChem CID173278662
Molecular FormulaC96H75GaN6O15
Molecular Weight1622.41 g/mol
Exact Mass1620.45
IUPAC Namegallium;hexakis(2-methylquinoline-8-carboxylic acid);tris(naphthalen-1-olate)
SMILESCc1ccc2cccc(C(=O)O)c2n1.Cc1ccc2cccc(C(=O)O)c2n1.Cc1ccc2cccc(C(=O)O)c2n1.Cc1ccc2cccc(C(=O)O)c2n1.Cc1ccc2cccc(C(=O)O)c2n1.Cc1ccc2cccc(C(=O)O)c2n1.[Ga+3].[O-]c1cccc2ccccc12.[O-]c1cccc2ccccc12.[O-]c1cccc2ccccc12
InChIInChI=1S/6C11H9NO2.3C10H8O.Ga/c6*1-7-5-6-8-3-2-4-9(11(13)14)10(8)12-7;3*11-10-7-3-5-8-4-1-2-6-9(8)10;/h6*2-6H,1H3,(H,13,14);3*1-7,11H;/q;;;;;;;;;+3/p-3
InChIKeyMZJASEVTFGVKLN-UHFFFAOYSA-K
XLogP18.81
TPSA370.32 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001622.41
LogP ≤ 518.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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Related Compounds

bis(2-methylquinolin-8-ol);naphthalene-1-carboxylic acid
CID 175208993
2-[(2-methylquinolin-8-yl)amino]benzoic acid
CID 63538689
CID 87849940
CID 87849940
bis(2-methylquinoline-8-carboxylic acid);2,4,6-trimethylphenol
CID 172818864
CID 69253745
CID 69253745
methanolate;bis(naphthalene-1-carboxylic acid);titanium(2+)
CID 91869033
iron(3+);tris(2-methylquinolin-8-olate)
CID 139058244
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
copper bis(2-carboxyphenolate)
CID 54683201
quinoline-2,8-dicarboxylic acid
CID 19033995
8-amino-2-methylquinoline-7-carboxylic acid
CID 62953271
2,9-dimethyl-1,10-phenanthroline-5-carboxylic acid
CID 619875

Frequently Asked Questions

What is the IUPAC name of gallium;hexakis(2-methylquinoline-8-carboxylic acid);tris(naphthalen-1-olate)?
The IUPAC name of gallium;hexakis(2-methylquinoline-8-carboxylic acid);tris(naphthalen-1-olate) (CID 173278662) is gallium;hexakis(2-methylquinoline-8-carboxylic acid);tris(naphthalen-1-olate).
What is the SMILES notation for gallium;hexakis(2-methylquinoline-8-carboxylic acid);tris(naphthalen-1-olate)?
The canonical SMILES for gallium;hexakis(2-methylquinoline-8-carboxylic acid);tris(naphthalen-1-olate) is Cc1ccc2cccc(C(=O)O)c2n1.Cc1ccc2cccc(C(=O)O)c2n1.Cc1ccc2cccc(C(=O)O)c2n1.Cc1ccc2cccc(C(=O)O)c2n1.Cc1ccc2cccc(C(=O)O)c2n1.Cc1ccc2cccc(C(=O)O)c2n1.[Ga+3].[O-]c1cccc2ccccc12.[O-]c1cccc2ccccc12.[O-]c1cccc2ccccc12.
What is the InChIKey of gallium;hexakis(2-methylquinoline-8-carboxylic acid);tris(naphthalen-1-olate)?
The InChIKey is MZJASEVTFGVKLN-UHFFFAOYSA-K. The full InChI is InChI=1S/6C11H9NO2.3C10H8O.Ga/c6*1-7-5-6-8-3-2-4-9(11(13)14)10(8)12-7;3*11-10-7-3-5-8-4-1-2-6-9(8)10;/h6*2-6H,1H3,(H,13,14);3*1-7,11H;/q;;;;;;;;;+3/p-3.
What are the key properties of gallium;hexakis(2-methylquinoline-8-carboxylic acid);tris(naphthalen-1-olate)?
gallium;hexakis(2-methylquinoline-8-carboxylic acid);tris(naphthalen-1-olate) has a molecular weight of 1622.41 g/mol, XLogP of 18.81, 6 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for gallium;hexakis(2-methylquinoline-8-carboxylic acid);tris(naphthalen-1-olate) is sourced from PubChem (CID 173278662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).