gallium tris((5-chloro-7-iodoquinolin-8-yl)oxidanium)

C27H18Cl3GaI3N3O3+6 — CID 4532978

IUPACgallium tris((5-chloro-7-iodoquinolin-8-yl)oxidanium)
SMILES[Ga+3].[OH2+]c1c(I)cc(Cl)c2cccnc12.[OH2+]c1c(I)cc(Cl)c2cccnc12.[OH2+]c1c(I)cc(Cl)c2cccnc12
InChIInChI=1S/3C9H5ClINO.Ga/c3*10-6-4-7(11)9(13)8-5(6)2-1-3-12-8;/h3*1-4,13H;/q;;;+3/p+3
InChIKeyFJFFIHGZEPIKIS-UHFFFAOYSA-Q
MW989.25 g/mol
LogP8.41
Rot. Bonds

About gallium tris((5-chloro-7-iodoquinolin-8-yl)oxidanium)

gallium tris((5-chloro-7-iodoquinolin-8-yl)oxidanium) (PubChem CID 4532978) has the molecular formula C27H18Cl3GaI3N3O3+6 and a molecular weight of 989.25 g/mol. Its IUPAC name is gallium tris((5-chloro-7-iodoquinolin-8-yl)oxidanium).

Molecular Properties

Compound Namegallium tris((5-chloro-7-iodoquinolin-8-yl)oxidanium)
PubChem CID4532978
Molecular FormulaC27H18Cl3GaI3N3O3+6
Molecular Weight989.25 g/mol
Exact Mass986.68
IUPAC Namegallium tris((5-chloro-7-iodoquinolin-8-yl)oxidanium)
SMILES[Ga+3].[OH2+]c1c(I)cc(Cl)c2cccnc12.[OH2+]c1c(I)cc(Cl)c2cccnc12.[OH2+]c1c(I)cc(Cl)c2cccnc12
InChIInChI=1S/3C9H5ClINO.Ga/c3*10-6-4-7(11)9(13)8-5(6)2-1-3-12-8;/h3*1-4,13H;/q;;;+3/p+3
InChIKeyFJFFIHGZEPIKIS-UHFFFAOYSA-Q
XLogP8.41
TPSA107.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.25
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-chloro-7-iodoquinolin-8-olate
CID 149159528
cerium(4+);tetrakis(5-chloro-7-iodoquinolin-8-olate)
CID 72708331
bis(5-chloro-7-iodoquinolin-8-ol);gallium-67(3+)
CID 25009413
bis(5-chloro-7-iodoquinolin-8-ol);indium-111(3+)
CID 25009411
bis(5-chloro-7-iodoquinolin-8-ol);propane;zirconium
CID 174375866
zinc bis(5-chloro-7-iodo-8-(111C)methoxyquinoline)
CID 10462414
4-(5-chloro-7-iodoquinolin-8-yl)oxybutanal
CID 71517386
tris(5,7-dichloroquinolin-8-olate);europium(3+)
CID 171040997
5,7-dichloroquinolin-8-ol;nickel
CID 175096460
2-(5-chloro-7-iodoquinolin-8-yl)oxy-N'-hydroxyethanimidamide
CID 71319984
1-(5-chloro-7-iodoquinolin-8-yl)oxy-3,3-dimethylbutan-2-one
CID 24578624
tris(5,7-dichloroquinolin-8-olate);terbium(3+);dihydrate
CID 71625723

Frequently Asked Questions

What is the IUPAC name of gallium tris((5-chloro-7-iodoquinolin-8-yl)oxidanium)?
The IUPAC name of gallium tris((5-chloro-7-iodoquinolin-8-yl)oxidanium) (CID 4532978) is gallium tris((5-chloro-7-iodoquinolin-8-yl)oxidanium).
What is the SMILES notation for gallium tris((5-chloro-7-iodoquinolin-8-yl)oxidanium)?
The canonical SMILES for gallium tris((5-chloro-7-iodoquinolin-8-yl)oxidanium) is [Ga+3].[OH2+]c1c(I)cc(Cl)c2cccnc12.[OH2+]c1c(I)cc(Cl)c2cccnc12.[OH2+]c1c(I)cc(Cl)c2cccnc12.
What is the InChIKey of gallium tris((5-chloro-7-iodoquinolin-8-yl)oxidanium)?
The InChIKey is FJFFIHGZEPIKIS-UHFFFAOYSA-Q. The full InChI is InChI=1S/3C9H5ClINO.Ga/c3*10-6-4-7(11)9(13)8-5(6)2-1-3-12-8;/h3*1-4,13H;/q;;;+3/p+3.
What are the key properties of gallium tris((5-chloro-7-iodoquinolin-8-yl)oxidanium)?
gallium tris((5-chloro-7-iodoquinolin-8-yl)oxidanium) has a molecular weight of 989.25 g/mol, XLogP of 8.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for gallium tris((5-chloro-7-iodoquinolin-8-yl)oxidanium) is sourced from PubChem (CID 4532978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).