bis[(2-methylquinolin-8-yl)oxy]gallanyl 4-bis[(2-methylquinolin-8-yl)oxy]gallanyloxypent-4-en-2-ynoate

C45H34Ga2N4O7 — CID 22979504

IUPACbis[(2-methylquinolin-8-yl)oxy]gallanyl 4-bis[(2-methylquinolin-8-yl)oxy]gallanyloxypent-4-en-2-ynoate
SMILESC=C(C#CC(=O)O[Ga](Oc1cccc2ccc(C)nc12)Oc1cccc2ccc(C)nc12)O[Ga](Oc1cccc2ccc(C)nc12)Oc1cccc2ccc(C)nc12
InChIInChI=1S/4C10H9NO.C5H4O3.2Ga/c4*1-7-5-6-8-3-2-4-9(12)10(8)11-7;1-4(6)2-3-5(7)8;;/h4*2-6,12H,1H3;6H,1H2,(H,7,8);;/q;;;;;2*+3/p-6
InChIKeySXMINEPAFBNMKC-UHFFFAOYSA-H
MW882.23 g/mol
LogP8.78
Rot. Bonds11

About bis[(2-methylquinolin-8-yl)oxy]gallanyl 4-bis[(2-methylquinolin-8-yl)oxy]gallanyloxypent-4-en-2-ynoate

bis[(2-methylquinolin-8-yl)oxy]gallanyl 4-bis[(2-methylquinolin-8-yl)oxy]gallanyloxypent-4-en-2-ynoate (PubChem CID 22979504) has the molecular formula C45H34Ga2N4O7 and a molecular weight of 882.23 g/mol. Its IUPAC name is bis[(2-methylquinolin-8-yl)oxy]gallanyl 4-bis[(2-methylquinolin-8-yl)oxy]gallanyloxypent-4-en-2-ynoate.

Molecular Properties

Compound Namebis[(2-methylquinolin-8-yl)oxy]gallanyl 4-bis[(2-methylquinolin-8-yl)oxy]gallanyloxypent-4-en-2-ynoate
PubChem CID22979504
Molecular FormulaC45H34Ga2N4O7
Molecular Weight882.23 g/mol
Exact Mass880.09
IUPAC Namebis[(2-methylquinolin-8-yl)oxy]gallanyl 4-bis[(2-methylquinolin-8-yl)oxy]gallanyloxypent-4-en-2-ynoate
SMILESC=C(C#CC(=O)O[Ga](Oc1cccc2ccc(C)nc12)Oc1cccc2ccc(C)nc12)O[Ga](Oc1cccc2ccc(C)nc12)Oc1cccc2ccc(C)nc12
InChIInChI=1S/4C10H9NO.C5H4O3.2Ga/c4*1-7-5-6-8-3-2-4-9(12)10(8)11-7;1-4(6)2-3-5(7)8;;/h4*2-6,12H,1H3;6H,1H2,(H,7,8);;/q;;;;;2*+3/p-6
InChIKeySXMINEPAFBNMKC-UHFFFAOYSA-H
XLogP8.78
TPSA124.01 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.23
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(2-methylquinolin-8-yl)oxy]gallanyl 4-bis[(2-methylquinolin-8-yl)oxy]gallanyloxypent-4-en-2-ynoate?
The IUPAC name of bis[(2-methylquinolin-8-yl)oxy]gallanyl 4-bis[(2-methylquinolin-8-yl)oxy]gallanyloxypent-4-en-2-ynoate (CID 22979504) is bis[(2-methylquinolin-8-yl)oxy]gallanyl 4-bis[(2-methylquinolin-8-yl)oxy]gallanyloxypent-4-en-2-ynoate.
What is the SMILES notation for bis[(2-methylquinolin-8-yl)oxy]gallanyl 4-bis[(2-methylquinolin-8-yl)oxy]gallanyloxypent-4-en-2-ynoate?
The canonical SMILES for bis[(2-methylquinolin-8-yl)oxy]gallanyl 4-bis[(2-methylquinolin-8-yl)oxy]gallanyloxypent-4-en-2-ynoate is C=C(C#CC(=O)O[Ga](Oc1cccc2ccc(C)nc12)Oc1cccc2ccc(C)nc12)O[Ga](Oc1cccc2ccc(C)nc12)Oc1cccc2ccc(C)nc12.
What is the InChIKey of bis[(2-methylquinolin-8-yl)oxy]gallanyl 4-bis[(2-methylquinolin-8-yl)oxy]gallanyloxypent-4-en-2-ynoate?
The InChIKey is SXMINEPAFBNMKC-UHFFFAOYSA-H. The full InChI is InChI=1S/4C10H9NO.C5H4O3.2Ga/c4*1-7-5-6-8-3-2-4-9(12)10(8)11-7;1-4(6)2-3-5(7)8;;/h4*2-6,12H,1H3;6H,1H2,(H,7,8);;/q;;;;;2*+3/p-6.
What are the key properties of bis[(2-methylquinolin-8-yl)oxy]gallanyl 4-bis[(2-methylquinolin-8-yl)oxy]gallanyloxypent-4-en-2-ynoate?
bis[(2-methylquinolin-8-yl)oxy]gallanyl 4-bis[(2-methylquinolin-8-yl)oxy]gallanyloxypent-4-en-2-ynoate has a molecular weight of 882.23 g/mol, XLogP of 8.78, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-methylquinolin-8-yl)oxy]gallanyl 4-bis[(2-methylquinolin-8-yl)oxy]gallanyloxypent-4-en-2-ynoate is sourced from PubChem (CID 22979504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).