[acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cobalt;2,2,2-trifluoroacetic acid

C56H51Co2F6IN6O10 — CID 158089715

IUPAC[acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cobalt;2,2,2-trifluoroacetic acid
SMILESCC(=O)OI(OC(=O)C(F)(F)F)c1ccccc1.CCCCN(c1ccc2cccc(O)c2n1)c1ccc2cccc(O)c2n1.CCCCN(c1ccc2cccc(O)c2n1)c1ccc2cccc(O)c2n1.O=C(O)C(F)(F)F.[Co].[Co]
InChIInChI=1S/2C22H21N3O2.C10H8F3IO4.C2HF3O2.2Co/c2*1-2-3-14-25(19-12-10-15-6-4-8-17(26)21(15)23-19)20-13-11-16-7-5-9-18(27)22(16)24-20;1-7(15)17-14(8-5-3-2-4-6-8)18-9(16)10(11,12)13;3-2(4,5)1(6)7;;/h2*4-13,26-27H,2-3,14H2,1H3;2-6H,1H3;(H,6,7);;
InChIKeyHPXSBSQTNKNFBO-UHFFFAOYSA-N
MW1326.81 g/mol
LogP13.75
Rot. Bonds13

About [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cobalt;2,2,2-trifluoroacetic acid

[acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cobalt;2,2,2-trifluoroacetic acid (PubChem CID 158089715) has the molecular formula C56H51Co2F6IN6O10 and a molecular weight of 1326.81 g/mol. Its IUPAC name is [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cobalt;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cobalt;2,2,2-trifluoroacetic acid
PubChem CID158089715
Molecular FormulaC56H51Co2F6IN6O10
Molecular Weight1326.81 g/mol
Exact Mass1326.13
IUPAC Name[acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cobalt;2,2,2-trifluoroacetic acid
SMILESCC(=O)OI(OC(=O)C(F)(F)F)c1ccccc1.CCCCN(c1ccc2cccc(O)c2n1)c1ccc2cccc(O)c2n1.CCCCN(c1ccc2cccc(O)c2n1)c1ccc2cccc(O)c2n1.O=C(O)C(F)(F)F.[Co].[Co]
InChIInChI=1S/2C22H21N3O2.C10H8F3IO4.C2HF3O2.2Co/c2*1-2-3-14-25(19-12-10-15-6-4-8-17(26)21(15)23-19)20-13-11-16-7-5-9-18(27)22(16)24-20;1-7(15)17-14(8-5-3-2-4-6-8)18-9(16)10(11,12)13;3-2(4,5)1(6)7;;/h2*4-13,26-27H,2-3,14H2,1H3;2-6H,1H3;(H,6,7);;
InChIKeyHPXSBSQTNKNFBO-UHFFFAOYSA-N
XLogP13.75
TPSA228.86 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001326.81
LogP ≤ 513.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cobalt;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[butyl-(8-oxidoquinolin-2-yl)amino]quinolin-8-olate;chromium(3+);N,N-dimethylformamide;2,2,2-trifluoroacetate
CID 139043587
2-[Butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol;ZINC
CID 20688269
2-[Butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol;cobalt
CID 140680961
bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] (Z)-but-2-enedioate;(Z)-but-2-enedioic acid;2-methylquinolin-8-ol;hydrate
CID 158907162
Acetic acid;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);methanol;ZINC
CID 159291385
Bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cyclopropane;methanol;ZINC
CID 159443411
Cobalt;2-[(8-hydroxyquinolin-2-yl)-methylamino]quinolin-8-ol
CID 160376618
Bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] butanedioate;butanedioic acid;2-methylquinolin-8-ol;hydrate
CID 160888865
Bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] hexanedioate;hexanedioic acid;2-methylquinolin-8-ol;hydrate
CID 161863240
Bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cobalt;dichlorocobalt
CID 162122370
Bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] 2,2-dimethylpropanedioate;2,2-dimethylpropanedioic acid;2-methylquinolin-8-ol;hydrate
CID 162138303

Frequently Asked Questions

What is the IUPAC name of [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cobalt;2,2,2-trifluoroacetic acid?
The IUPAC name of [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cobalt;2,2,2-trifluoroacetic acid (CID 158089715) is [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cobalt;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cobalt;2,2,2-trifluoroacetic acid?
The canonical SMILES for [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cobalt;2,2,2-trifluoroacetic acid is CC(=O)OI(OC(=O)C(F)(F)F)c1ccccc1.CCCCN(c1ccc2cccc(O)c2n1)c1ccc2cccc(O)c2n1.CCCCN(c1ccc2cccc(O)c2n1)c1ccc2cccc(O)c2n1.O=C(O)C(F)(F)F.[Co].[Co].
What is the InChIKey of [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cobalt;2,2,2-trifluoroacetic acid?
The InChIKey is HPXSBSQTNKNFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H21N3O2.C10H8F3IO4.C2HF3O2.2Co/c2*1-2-3-14-25(19-12-10-15-6-4-8-17(26)21(15)23-19)20-13-11-16-7-5-9-18(27)22(16)24-20;1-7(15)17-14(8-5-3-2-4-6-8)18-9(16)10(11,12)13;3-2(4,5)1(6)7;;/h2*4-13,26-27H,2-3,14H2,1H3;2-6H,1H3;(H,6,7);;.
What are the key properties of [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cobalt;2,2,2-trifluoroacetic acid?
[acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cobalt;2,2,2-trifluoroacetic acid has a molecular weight of 1326.81 g/mol, XLogP of 13.75, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;bis(2-[butyl-(8-hydroxyquinolin-2-yl)amino]quinolin-8-ol);cobalt;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158089715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).