iridium(3+);1-methyl-2-phenylimidazole;1-methyl-3-phenyl-2H-imidazol-2-ide

C20H19IrN4 — CID 58856404

IUPACiridium(3+);1-methyl-2-phenylimidazole;1-methyl-3-phenyl-2H-imidazol-2-ide
SMILESCN1C=CN(c2[c-]cccc2)[CH-]1.Cn1ccnc1-c1[c-]cccc1.[Ir+3]
InChIInChI=1S/C10H10N2.C10H9N2.Ir/c1-11-7-8-12(9-11)10-5-3-2-4-6-10;1-12-8-7-11-10(12)9-5-3-2-4-6-9;/h2-5,7-9H,1H3;2-5,7-8H,1H3;/q-2;-1;+3
InChIKeyKMYOTCJGKFLXIM-UHFFFAOYSA-N
MW507.62 g/mol
LogP3.71
Rot. Bonds2

About iridium(3+);1-methyl-2-phenylimidazole;1-methyl-3-phenyl-2H-imidazol-2-ide

iridium(3+);1-methyl-2-phenylimidazole;1-methyl-3-phenyl-2H-imidazol-2-ide (PubChem CID 58856404) has the molecular formula C20H19IrN4 and a molecular weight of 507.62 g/mol. Its IUPAC name is iridium(3+);1-methyl-2-phenylimidazole;1-methyl-3-phenyl-2H-imidazol-2-ide.

Molecular Properties

Compound Nameiridium(3+);1-methyl-2-phenylimidazole;1-methyl-3-phenyl-2H-imidazol-2-ide
PubChem CID58856404
Molecular FormulaC20H19IrN4
Molecular Weight507.62 g/mol
Exact Mass508.12
IUPAC Nameiridium(3+);1-methyl-2-phenylimidazole;1-methyl-3-phenyl-2H-imidazol-2-ide
SMILESCN1C=CN(c2[c-]cccc2)[CH-]1.Cn1ccnc1-c1[c-]cccc1.[Ir+3]
InChIInChI=1S/C10H10N2.C10H9N2.Ir/c1-11-7-8-12(9-11)10-5-3-2-4-6-10;1-12-8-7-11-10(12)9-5-3-2-4-6-9;/h2-5,7-9H,1H3;2-5,7-8H,1H3;/q-2;-1;+3
InChIKeyKMYOTCJGKFLXIM-UHFFFAOYSA-N
XLogP3.71
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 53.71
H-Bond Donors ≤ 50
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 iridium(3+);1-methyl-2-phenylimidazole;1-methyl-3-phenyl-2H-imidazol-2-ide?
The IUPAC name of iridium(3+);1-methyl-2-phenylimidazole;1-methyl-3-phenyl-2H-imidazol-2-ide (CID 58856404) is iridium(3+);1-methyl-2-phenylimidazole;1-methyl-3-phenyl-2H-imidazol-2-ide.
What is the SMILES notation for iridium(3+);1-methyl-2-phenylimidazole;1-methyl-3-phenyl-2H-imidazol-2-ide?
The canonical SMILES for iridium(3+);1-methyl-2-phenylimidazole;1-methyl-3-phenyl-2H-imidazol-2-ide is CN1C=CN(c2[c-]cccc2)[CH-]1.Cn1ccnc1-c1[c-]cccc1.[Ir+3].
What is the InChIKey of iridium(3+);1-methyl-2-phenylimidazole;1-methyl-3-phenyl-2H-imidazol-2-ide?
The InChIKey is KMYOTCJGKFLXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2.C10H9N2.Ir/c1-11-7-8-12(9-11)10-5-3-2-4-6-10;1-12-8-7-11-10(12)9-5-3-2-4-6-9;/h2-5,7-9H,1H3;2-5,7-8H,1H3;/q-2;-1;+3.
What are the key properties of iridium(3+);1-methyl-2-phenylimidazole;1-methyl-3-phenyl-2H-imidazol-2-ide?
iridium(3+);1-methyl-2-phenylimidazole;1-methyl-3-phenyl-2H-imidazol-2-ide has a molecular weight of 507.62 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);1-methyl-2-phenylimidazole;1-methyl-3-phenyl-2H-imidazol-2-ide is sourced from PubChem (CID 58856404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).