azanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl 2-acetyloxyacetate

C18H24IrN3O4-5 — CID 58388416

IUPACazanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl 2-acetyloxyacetate
SMILESCC(=O)OCC(=O)OCc1c[c-]c(-c2ccccn2)cc1.[CH3-].[CH3-].[Ir].[NH2-].[NH2-]
InChIInChI=1S/C16H14NO4.2CH3.Ir.2H2N/c1-12(18)20-11-16(19)21-10-13-5-7-14(8-6-13)15-4-2-3-9-17-15;;;;;/h2-7,9H,10-11H2,1H3;2*1H3;;2*1H2/q3*-1;;2*-1
InChIKeyFGGDQHVMNASBJV-UHFFFAOYSA-N
MW538.62 g/mol
LogP4.49
Rot. Bonds5

About azanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl 2-acetyloxyacetate

azanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl 2-acetyloxyacetate (PubChem CID 58388416) has the molecular formula C18H24IrN3O4-5 and a molecular weight of 538.62 g/mol. Its IUPAC name is azanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl 2-acetyloxyacetate.

Molecular Properties

Compound Nameazanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl 2-acetyloxyacetate
PubChem CID58388416
Molecular FormulaC18H24IrN3O4-5
Molecular Weight538.62 g/mol
Exact Mass539.14
IUPAC Nameazanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl 2-acetyloxyacetate
SMILESCC(=O)OCC(=O)OCc1c[c-]c(-c2ccccn2)cc1.[CH3-].[CH3-].[Ir].[NH2-].[NH2-]
InChIInChI=1S/C16H14NO4.2CH3.Ir.2H2N/c1-12(18)20-11-16(19)21-10-13-5-7-14(8-6-13)15-4-2-3-9-17-15;;;;;/h2-7,9H,10-11H2,1H3;2*1H3;;2*1H2/q3*-1;;2*-1
InChIKeyFGGDQHVMNASBJV-UHFFFAOYSA-N
XLogP4.49
TPSA132.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl 2-acetyloxyacetate
CID 58388433
azanide;carbanide;iridium;[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58388418
4-hydroxypent-3-en-2-one;iridium;pentafluoro-(4-pyridin-2-ylbenzene-5-id-1-yl)-λ6-sulfane
CID 152840159
acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263
bis(2-(4-ethynylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139249289
2-(4-chlorobenzene-6-id-1-yl)pyridine;(Z)-4-oxopent-2-en-2-olate;platinum(2+)
CID 57412518
azanide;2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzoate;carbanide;tris(iridium);[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;[2-oxo-2-[(4-pyridin-2-ylphenyl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(4-pyridin-2-ylphenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 158011145
iridium;pentane-2,4-diol;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylpropanoate;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylprop-2-enoate
CID 59386520
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
iridium;(E)-4-methanidylpent-3-en-2-one;2-phenylpyridine
CID 59357334
gold(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]azanide
CID 54679768
phenyl-[4-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]methanone;platinum
CID 59538579

Frequently Asked Questions

What is the IUPAC name of azanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl 2-acetyloxyacetate?
The IUPAC name of azanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl 2-acetyloxyacetate (CID 58388416) is azanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl 2-acetyloxyacetate.
What is the SMILES notation for azanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl 2-acetyloxyacetate?
The canonical SMILES for azanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl 2-acetyloxyacetate is CC(=O)OCC(=O)OCc1c[c-]c(-c2ccccn2)cc1.[CH3-].[CH3-].[Ir].[NH2-].[NH2-].
What is the InChIKey of azanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl 2-acetyloxyacetate?
The InChIKey is FGGDQHVMNASBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14NO4.2CH3.Ir.2H2N/c1-12(18)20-11-16(19)21-10-13-5-7-14(8-6-13)15-4-2-3-9-17-15;;;;;/h2-7,9H,10-11H2,1H3;2*1H3;;2*1H2/q3*-1;;2*-1.
What are the key properties of azanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl 2-acetyloxyacetate?
azanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl 2-acetyloxyacetate has a molecular weight of 538.62 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl 2-acetyloxyacetate is sourced from PubChem (CID 58388416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).