iridium;1-methylpyrazole-3-carboxylic acid;2,6,7-trimethyl-3-phenylquinoxaline

C22H21IrN4O2- — CID 59501555

IUPACiridium;1-methylpyrazole-3-carboxylic acid;2,6,7-trimethyl-3-phenylquinoxaline
SMILESCc1cc2nc(C)c(-c3[c-]cccc3)nc2cc1C.Cn1ccc(C(=O)O)n1.[Ir]
InChIInChI=1S/C17H15N2.C5H6N2O2.Ir/c1-11-9-15-16(10-12(11)2)19-17(13(3)18-15)14-7-5-4-6-8-14;1-7-3-2-4(6-7)5(8)9;/h4-7,9-10H,1-3H3;2-3H,1H3,(H,8,9);/q-1;;
InChIKeySBTIMKCYTORYPR-UHFFFAOYSA-N
MW565.65 g/mol
LogP4.14
Rot. Bonds2

About iridium;1-methylpyrazole-3-carboxylic acid;2,6,7-trimethyl-3-phenylquinoxaline

iridium;1-methylpyrazole-3-carboxylic acid;2,6,7-trimethyl-3-phenylquinoxaline (PubChem CID 59501555) has the molecular formula C22H21IrN4O2- and a molecular weight of 565.65 g/mol. Its IUPAC name is iridium;1-methylpyrazole-3-carboxylic acid;2,6,7-trimethyl-3-phenylquinoxaline.

Molecular Properties

Compound Nameiridium;1-methylpyrazole-3-carboxylic acid;2,6,7-trimethyl-3-phenylquinoxaline
PubChem CID59501555
Molecular FormulaC22H21IrN4O2-
Molecular Weight565.65 g/mol
Exact Mass566.13
IUPAC Nameiridium;1-methylpyrazole-3-carboxylic acid;2,6,7-trimethyl-3-phenylquinoxaline
SMILESCc1cc2nc(C)c(-c3[c-]cccc3)nc2cc1C.Cn1ccc(C(=O)O)n1.[Ir]
InChIInChI=1S/C17H15N2.C5H6N2O2.Ir/c1-11-9-15-16(10-12(11)2)19-17(13(3)18-15)14-7-5-4-6-8-14;1-7-3-2-4(6-7)5(8)9;/h4-7,9-10H,1-3H3;2-3H,1H3,(H,8,9);/q-1;;
InChIKeySBTIMKCYTORYPR-UHFFFAOYSA-N
XLogP4.14
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.65
LogP ≤ 54.14
H-Bond Donors ≤ 51
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 iridium;1-methylpyrazole-3-carboxylic acid;2,6,7-trimethyl-3-phenylquinoxaline?
The IUPAC name of iridium;1-methylpyrazole-3-carboxylic acid;2,6,7-trimethyl-3-phenylquinoxaline (CID 59501555) is iridium;1-methylpyrazole-3-carboxylic acid;2,6,7-trimethyl-3-phenylquinoxaline.
What is the SMILES notation for iridium;1-methylpyrazole-3-carboxylic acid;2,6,7-trimethyl-3-phenylquinoxaline?
The canonical SMILES for iridium;1-methylpyrazole-3-carboxylic acid;2,6,7-trimethyl-3-phenylquinoxaline is Cc1cc2nc(C)c(-c3[c-]cccc3)nc2cc1C.Cn1ccc(C(=O)O)n1.[Ir].
What is the InChIKey of iridium;1-methylpyrazole-3-carboxylic acid;2,6,7-trimethyl-3-phenylquinoxaline?
The InChIKey is SBTIMKCYTORYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N2.C5H6N2O2.Ir/c1-11-9-15-16(10-12(11)2)19-17(13(3)18-15)14-7-5-4-6-8-14;1-7-3-2-4(6-7)5(8)9;/h4-7,9-10H,1-3H3;2-3H,1H3,(H,8,9);/q-1;;.
What are the key properties of iridium;1-methylpyrazole-3-carboxylic acid;2,6,7-trimethyl-3-phenylquinoxaline?
iridium;1-methylpyrazole-3-carboxylic acid;2,6,7-trimethyl-3-phenylquinoxaline has a molecular weight of 565.65 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-methylpyrazole-3-carboxylic acid;2,6,7-trimethyl-3-phenylquinoxaline is sourced from PubChem (CID 59501555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).