bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] thiophene-2,5-dicarboxylate

C46H34Ga2N4O8S — CID 18346358

IUPACbis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] thiophene-2,5-dicarboxylate
SMILESCc1ccc2cccc(O[Ga](OC(=O)c3ccc(C(=O)O[Ga](Oc4cccc5ccc(C)nc45)Oc4cccc5ccc(C)nc45)s3)Oc3cccc4ccc(C)nc34)c2n1
InChIInChI=1S/4C10H9NO.C6H4O4S.2Ga/c4*1-7-5-6-8-3-2-4-9(12)10(8)11-7;7-5(8)3-1-2-4(11-3)6(9)10;;/h4*2-6,12H,1H3;1-2H,(H,7,8)(H,9,10);;/q;;;;;2*+3/p-6
InChIKeyUZSDVLNSNSRXFO-UHFFFAOYSA-H
MW942.31 g/mol
LogP9.77
Rot. Bonds12

About bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] thiophene-2,5-dicarboxylate

bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] thiophene-2,5-dicarboxylate (PubChem CID 18346358) has the molecular formula C46H34Ga2N4O8S and a molecular weight of 942.31 g/mol. Its IUPAC name is bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] thiophene-2,5-dicarboxylate.

Molecular Properties

Compound Namebis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] thiophene-2,5-dicarboxylate
PubChem CID18346358
Molecular FormulaC46H34Ga2N4O8S
Molecular Weight942.31 g/mol
Exact Mass940.06
IUPAC Namebis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] thiophene-2,5-dicarboxylate
SMILESCc1ccc2cccc(O[Ga](OC(=O)c3ccc(C(=O)O[Ga](Oc4cccc5ccc(C)nc45)Oc4cccc5ccc(C)nc45)s3)Oc3cccc4ccc(C)nc34)c2n1
InChIInChI=1S/4C10H9NO.C6H4O4S.2Ga/c4*1-7-5-6-8-3-2-4-9(12)10(8)11-7;7-5(8)3-1-2-4(11-3)6(9)10;;/h4*2-6,12H,1H3;1-2H,(H,7,8)(H,9,10);;/q;;;;;2*+3/p-6
InChIKeyUZSDVLNSNSRXFO-UHFFFAOYSA-H
XLogP9.77
TPSA141.08 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.31
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] thiophene-2,5-dicarboxylate?
The IUPAC name of bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] thiophene-2,5-dicarboxylate (CID 18346358) is bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] thiophene-2,5-dicarboxylate.
What is the SMILES notation for bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] thiophene-2,5-dicarboxylate?
The canonical SMILES for bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] thiophene-2,5-dicarboxylate is Cc1ccc2cccc(O[Ga](OC(=O)c3ccc(C(=O)O[Ga](Oc4cccc5ccc(C)nc45)Oc4cccc5ccc(C)nc45)s3)Oc3cccc4ccc(C)nc34)c2n1.
What is the InChIKey of bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] thiophene-2,5-dicarboxylate?
The InChIKey is UZSDVLNSNSRXFO-UHFFFAOYSA-H. The full InChI is InChI=1S/4C10H9NO.C6H4O4S.2Ga/c4*1-7-5-6-8-3-2-4-9(12)10(8)11-7;7-5(8)3-1-2-4(11-3)6(9)10;;/h4*2-6,12H,1H3;1-2H,(H,7,8)(H,9,10);;/q;;;;;2*+3/p-6.
What are the key properties of bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] thiophene-2,5-dicarboxylate?
bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] thiophene-2,5-dicarboxylate has a molecular weight of 942.31 g/mol, XLogP of 9.77, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] thiophene-2,5-dicarboxylate is sourced from PubChem (CID 18346358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).