tris[bis[(2-methylquinolin-8-yl)oxy]gallanyl] propane-1,2,3-tricarboxylate

C66H53Ga3N6O12 — CID 22979505

IUPACtris[bis[(2-methylquinolin-8-yl)oxy]gallanyl] propane-1,2,3-tricarboxylate
SMILESCc1ccc2cccc(O[Ga](OC(=O)CC(CC(=O)O[Ga](Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)C(=O)O[Ga](Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)c2n1
InChIInChI=1S/6C10H9NO.C6H8O6.3Ga/c6*1-7-5-6-8-3-2-4-9(12)10(8)11-7;7-4(8)1-3(6(11)12)2-5(9)10;;;/h6*2-6,12H,1H3;3H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;;;;;;3*+3/p-9
InChIKeyQYPWYNVVRHNJKN-UHFFFAOYSA-E
MW1331.35 g/mol
LogP12.58
Rot. Bonds20

About tris[bis[(2-methylquinolin-8-yl)oxy]gallanyl] propane-1,2,3-tricarboxylate

tris[bis[(2-methylquinolin-8-yl)oxy]gallanyl] propane-1,2,3-tricarboxylate (PubChem CID 22979505) has the molecular formula C66H53Ga3N6O12 and a molecular weight of 1331.35 g/mol. Its IUPAC name is tris[bis[(2-methylquinolin-8-yl)oxy]gallanyl] propane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris[bis[(2-methylquinolin-8-yl)oxy]gallanyl] propane-1,2,3-tricarboxylate
PubChem CID22979505
Molecular FormulaC66H53Ga3N6O12
Molecular Weight1331.35 g/mol
Exact Mass1328.15
IUPAC Nametris[bis[(2-methylquinolin-8-yl)oxy]gallanyl] propane-1,2,3-tricarboxylate
SMILESCc1ccc2cccc(O[Ga](OC(=O)CC(CC(=O)O[Ga](Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)C(=O)O[Ga](Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)c2n1
InChIInChI=1S/6C10H9NO.C6H8O6.3Ga/c6*1-7-5-6-8-3-2-4-9(12)10(8)11-7;7-4(8)1-3(6(11)12)2-5(9)10;;;/h6*2-6,12H,1H3;3H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;;;;;;3*+3/p-9
InChIKeyQYPWYNVVRHNJKN-UHFFFAOYSA-E
XLogP12.58
TPSA211.62 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001331.35
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of tris[bis[(2-methylquinolin-8-yl)oxy]gallanyl] propane-1,2,3-tricarboxylate?
The IUPAC name of tris[bis[(2-methylquinolin-8-yl)oxy]gallanyl] propane-1,2,3-tricarboxylate (CID 22979505) is tris[bis[(2-methylquinolin-8-yl)oxy]gallanyl] propane-1,2,3-tricarboxylate.
What is the SMILES notation for tris[bis[(2-methylquinolin-8-yl)oxy]gallanyl] propane-1,2,3-tricarboxylate?
The canonical SMILES for tris[bis[(2-methylquinolin-8-yl)oxy]gallanyl] propane-1,2,3-tricarboxylate is Cc1ccc2cccc(O[Ga](OC(=O)CC(CC(=O)O[Ga](Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)C(=O)O[Ga](Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)Oc3cccc4ccc(C)nc34)c2n1.
What is the InChIKey of tris[bis[(2-methylquinolin-8-yl)oxy]gallanyl] propane-1,2,3-tricarboxylate?
The InChIKey is QYPWYNVVRHNJKN-UHFFFAOYSA-E. The full InChI is InChI=1S/6C10H9NO.C6H8O6.3Ga/c6*1-7-5-6-8-3-2-4-9(12)10(8)11-7;7-4(8)1-3(6(11)12)2-5(9)10;;;/h6*2-6,12H,1H3;3H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;;;;;;3*+3/p-9.
What are the key properties of tris[bis[(2-methylquinolin-8-yl)oxy]gallanyl] propane-1,2,3-tricarboxylate?
tris[bis[(2-methylquinolin-8-yl)oxy]gallanyl] propane-1,2,3-tricarboxylate has a molecular weight of 1331.35 g/mol, XLogP of 12.58, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris[bis[(2-methylquinolin-8-yl)oxy]gallanyl] propane-1,2,3-tricarboxylate is sourced from PubChem (CID 22979505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).