iridium(3+);tris(1-methyl-3-phenyl-2H-imidazole)

C30H33IrN6 — CID 24887871

IUPACiridium(3+);tris(1-methyl-3-phenyl-2H-imidazole)
SMILESCN1C=CN(c2[c-]cccc2)C1.CN1C=CN(c2[c-]cccc2)C1.CN1C=CN(c2[c-]cccc2)C1.[Ir+3]
InChIInChI=1S/3C10H11N2.Ir/c3*1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h3*2-5,7-8H,9H2,1H3;/q3*-1;+3
InChIKeyUTDTUGLACBXXGG-UHFFFAOYSA-N
MW669.85 g/mol
LogP5.00
Rot. Bonds3

About iridium(3+);tris(1-methyl-3-phenyl-2H-imidazole)

iridium(3+);tris(1-methyl-3-phenyl-2H-imidazole) (PubChem CID 24887871) has the molecular formula C30H33IrN6 and a molecular weight of 669.85 g/mol. Its IUPAC name is iridium(3+);tris(1-methyl-3-phenyl-2H-imidazole).

Molecular Properties

Compound Nameiridium(3+);tris(1-methyl-3-phenyl-2H-imidazole)
PubChem CID24887871
Molecular FormulaC30H33IrN6
Molecular Weight669.85 g/mol
Exact Mass670.24
IUPAC Nameiridium(3+);tris(1-methyl-3-phenyl-2H-imidazole)
SMILESCN1C=CN(c2[c-]cccc2)C1.CN1C=CN(c2[c-]cccc2)C1.CN1C=CN(c2[c-]cccc2)C1.[Ir+3]
InChIInChI=1S/3C10H11N2.Ir/c3*1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h3*2-5,7-8H,9H2,1H3;/q3*-1;+3
InChIKeyUTDTUGLACBXXGG-UHFFFAOYSA-N
XLogP5.00
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.85
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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+);tris(1-methyl-3-phenyl-2H-imidazole)?
The IUPAC name of iridium(3+);tris(1-methyl-3-phenyl-2H-imidazole) (CID 24887871) is iridium(3+);tris(1-methyl-3-phenyl-2H-imidazole).
What is the SMILES notation for iridium(3+);tris(1-methyl-3-phenyl-2H-imidazole)?
The canonical SMILES for iridium(3+);tris(1-methyl-3-phenyl-2H-imidazole) is CN1C=CN(c2[c-]cccc2)C1.CN1C=CN(c2[c-]cccc2)C1.CN1C=CN(c2[c-]cccc2)C1.[Ir+3].
What is the InChIKey of iridium(3+);tris(1-methyl-3-phenyl-2H-imidazole)?
The InChIKey is UTDTUGLACBXXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H11N2.Ir/c3*1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h3*2-5,7-8H,9H2,1H3;/q3*-1;+3.
What are the key properties of iridium(3+);tris(1-methyl-3-phenyl-2H-imidazole)?
iridium(3+);tris(1-methyl-3-phenyl-2H-imidazole) has a molecular weight of 669.85 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(1-methyl-3-phenyl-2H-imidazole) is sourced from PubChem (CID 24887871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).