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

C19H25IrN2O4-5 — CID 58388433

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-].[CH3-].[Ir].[NH2-]
InChIInChI=1S/C16H14NO4.3CH3.Ir.H2N/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;3*1H3;;1H2/q4*-1;;-1
InChIKeyITMWKBBKOGRKEY-UHFFFAOYSA-N
MW537.64 g/mol
LogP4.22
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 58388433) has the molecular formula C19H25IrN2O4-5 and a molecular weight of 537.64 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 CID58388433
Molecular FormulaC19H25IrN2O4-5
Molecular Weight537.64 g/mol
Exact Mass538.15
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-].[CH3-].[Ir].[NH2-]
InChIInChI=1S/C16H14NO4.3CH3.Ir.H2N/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;3*1H3;;1H2/q4*-1;;-1
InChIKeyITMWKBBKOGRKEY-UHFFFAOYSA-N
XLogP4.22
TPSA98.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 54.22
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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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 58388433) 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-].[CH3-].[Ir].[NH2-].
What is the InChIKey of azanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl 2-acetyloxyacetate?
The InChIKey is ITMWKBBKOGRKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14NO4.3CH3.Ir.H2N/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;3*1H3;;1H2/q4*-1;;-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 537.64 g/mol, XLogP of 4.22, 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 58388433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).