azanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C22H28IrN3O2-5 — CID 58388411

IUPACazanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCc1c[c-]c(-c2ccccn2)cc1)C1CC2C=CC1C2.[CH3-].[CH3-].[Ir].[NH2-].[NH2-]
InChIInChI=1S/C20H18NO2.2CH3.Ir.2H2N/c22-20(18-12-15-6-9-17(18)11-15)23-13-14-4-7-16(8-5-14)19-3-1-2-10-21-19;;;;;/h1-7,9-10,15,17-18H,11-13H2;2*1H3;;2*1H2/q3*-1;;2*-1
InChIKeyKYWHXXIRKZVSLR-UHFFFAOYSA-N
MW558.70 g/mol
LogP6.14
Rot. Bonds4

About azanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

azanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 58388411) has the molecular formula C22H28IrN3O2-5 and a molecular weight of 558.70 g/mol. Its IUPAC name is azanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameazanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID58388411
Molecular FormulaC22H28IrN3O2-5
Molecular Weight558.70 g/mol
Exact Mass559.18
IUPAC Nameazanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCc1c[c-]c(-c2ccccn2)cc1)C1CC2C=CC1C2.[CH3-].[CH3-].[Ir].[NH2-].[NH2-]
InChIInChI=1S/C20H18NO2.2CH3.Ir.2H2N/c22-20(18-12-15-6-9-17(18)11-15)23-13-14-4-7-16(8-5-14)19-3-1-2-10-21-19;;;;;/h1-7,9-10,15,17-18H,11-13H2;2*1H3;;2*1H2/q3*-1;;2*-1
InChIKeyKYWHXXIRKZVSLR-UHFFFAOYSA-N
XLogP6.14
TPSA106.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.70
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of azanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 58388411) is azanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for azanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for azanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCc1c[c-]c(-c2ccccn2)cc1)C1CC2C=CC1C2.[CH3-].[CH3-].[Ir].[NH2-].[NH2-].
What is the InChIKey of azanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is KYWHXXIRKZVSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18NO2.2CH3.Ir.2H2N/c22-20(18-12-15-6-9-17(18)11-15)23-13-14-4-7-16(8-5-14)19-3-1-2-10-21-19;;;;;/h1-7,9-10,15,17-18H,11-13H2;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 bicyclo[2.2.1]hept-5-ene-2-carboxylate?
azanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 558.70 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 58388411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).