bis[(2-methylquinolin-8-yl)oxy]gallanyl 3-methylthiophene-2-carboxylate

C26H21GaN2O4S — CID 18346366

IUPACbis[(2-methylquinolin-8-yl)oxy]gallanyl 3-methylthiophene-2-carboxylate
SMILESCc1ccc2cccc(O[Ga](OC(=O)c3sccc3C)Oc3cccc4ccc(C)nc34)c2n1
InChIInChI=1S/2C10H9NO.C6H6O2S.Ga/c2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;1-4-2-3-9-5(4)6(7)8;/h2*2-6,12H,1H3;2-3H,1H3,(H,7,8);/q;;;+3/p-3
InChIKeyHKJQFLLDLVXIIP-UHFFFAOYSA-K
MW527.25 g/mol
LogP6.07
Rot. Bonds6

About bis[(2-methylquinolin-8-yl)oxy]gallanyl 3-methylthiophene-2-carboxylate

bis[(2-methylquinolin-8-yl)oxy]gallanyl 3-methylthiophene-2-carboxylate (PubChem CID 18346366) has the molecular formula C26H21GaN2O4S and a molecular weight of 527.25 g/mol. Its IUPAC name is bis[(2-methylquinolin-8-yl)oxy]gallanyl 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namebis[(2-methylquinolin-8-yl)oxy]gallanyl 3-methylthiophene-2-carboxylate
PubChem CID18346366
Molecular FormulaC26H21GaN2O4S
Molecular Weight527.25 g/mol
Exact Mass526.05
IUPAC Namebis[(2-methylquinolin-8-yl)oxy]gallanyl 3-methylthiophene-2-carboxylate
SMILESCc1ccc2cccc(O[Ga](OC(=O)c3sccc3C)Oc3cccc4ccc(C)nc34)c2n1
InChIInChI=1S/2C10H9NO.C6H6O2S.Ga/c2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;1-4-2-3-9-5(4)6(7)8;/h2*2-6,12H,1H3;2-3H,1H3,(H,7,8);/q;;;+3/p-3
InChIKeyHKJQFLLDLVXIIP-UHFFFAOYSA-K
XLogP6.07
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.25
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis[(2-methylquinolin-8-yl)oxy]gallanyl 3-methylthiophene-2-carboxylate?
The IUPAC name of bis[(2-methylquinolin-8-yl)oxy]gallanyl 3-methylthiophene-2-carboxylate (CID 18346366) is bis[(2-methylquinolin-8-yl)oxy]gallanyl 3-methylthiophene-2-carboxylate.
What is the SMILES notation for bis[(2-methylquinolin-8-yl)oxy]gallanyl 3-methylthiophene-2-carboxylate?
The canonical SMILES for bis[(2-methylquinolin-8-yl)oxy]gallanyl 3-methylthiophene-2-carboxylate is Cc1ccc2cccc(O[Ga](OC(=O)c3sccc3C)Oc3cccc4ccc(C)nc34)c2n1.
What is the InChIKey of bis[(2-methylquinolin-8-yl)oxy]gallanyl 3-methylthiophene-2-carboxylate?
The InChIKey is HKJQFLLDLVXIIP-UHFFFAOYSA-K. The full InChI is InChI=1S/2C10H9NO.C6H6O2S.Ga/c2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;1-4-2-3-9-5(4)6(7)8;/h2*2-6,12H,1H3;2-3H,1H3,(H,7,8);/q;;;+3/p-3.
What are the key properties of bis[(2-methylquinolin-8-yl)oxy]gallanyl 3-methylthiophene-2-carboxylate?
bis[(2-methylquinolin-8-yl)oxy]gallanyl 3-methylthiophene-2-carboxylate has a molecular weight of 527.25 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-methylquinolin-8-yl)oxy]gallanyl 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 18346366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).