ethane;ethanol;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide;pyridine

C21H33IrN3O-2 — CID 162283599

IUPACethane;ethanol;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide;pyridine
SMILESCC.CC.CCO.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir].c1ccncc1
InChIInChI=1S/C10H10N2.C5H5N.C2H6O.2C2H6.Ir/c1-11-7-8-12(9-11)10-5-3-2-4-6-10;1-2-4-6-5-3-1;1-2-3;2*1-2;/h2-5,7-9H,1H3;1-5H;3H,2H2,1H3;2*1-2H3;/q-2;;;;;
InChIKeyKDKOTDCIBAPDLM-UHFFFAOYSA-N
MW535.73 g/mol
LogP4.96
Rot. Bonds1

About ethane;ethanol;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide;pyridine

ethane;ethanol;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide;pyridine (PubChem CID 162283599) has the molecular formula C21H33IrN3O-2 and a molecular weight of 535.73 g/mol. Its IUPAC name is ethane;ethanol;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide;pyridine.

Molecular Properties

Compound Nameethane;ethanol;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide;pyridine
PubChem CID162283599
Molecular FormulaC21H33IrN3O-2
Molecular Weight535.73 g/mol
Exact Mass536.23
IUPAC Nameethane;ethanol;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide;pyridine
SMILESCC.CC.CCO.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir].c1ccncc1
InChIInChI=1S/C10H10N2.C5H5N.C2H6O.2C2H6.Ir/c1-11-7-8-12(9-11)10-5-3-2-4-6-10;1-2-4-6-5-3-1;1-2-3;2*1-2;/h2-5,7-9H,1H3;1-5H;3H,2H2,1H3;2*1-2H3;/q-2;;;;;
InChIKeyKDKOTDCIBAPDLM-UHFFFAOYSA-N
XLogP4.96
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.73
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethane;ethanol;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide;pyridine?
The IUPAC name of ethane;ethanol;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide;pyridine (CID 162283599) is ethane;ethanol;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide;pyridine.
What is the SMILES notation for ethane;ethanol;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide;pyridine?
The canonical SMILES for ethane;ethanol;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide;pyridine is CC.CC.CCO.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir].c1ccncc1.
What is the InChIKey of ethane;ethanol;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide;pyridine?
The InChIKey is KDKOTDCIBAPDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2.C5H5N.C2H6O.2C2H6.Ir/c1-11-7-8-12(9-11)10-5-3-2-4-6-10;1-2-4-6-5-3-1;1-2-3;2*1-2;/h2-5,7-9H,1H3;1-5H;3H,2H2,1H3;2*1-2H3;/q-2;;;;;.
What are the key properties of ethane;ethanol;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide;pyridine?
ethane;ethanol;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide;pyridine has a molecular weight of 535.73 g/mol, XLogP of 4.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethanol;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide;pyridine is sourced from PubChem (CID 162283599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).