tris(1,4-dimethyl-2-phenylimidazole);iridium(3+)

C33H33IrN6 — CID 58401716

IUPACtris(1,4-dimethyl-2-phenylimidazole);iridium(3+)
SMILESCc1cn(C)c(-c2[c-]cccc2)n1.Cc1cn(C)c(-c2[c-]cccc2)n1.Cc1cn(C)c(-c2[c-]cccc2)n1.[Ir+3]
InChIInChI=1S/3C11H11N2.Ir/c3*1-9-8-13(2)11(12-9)10-6-4-3-5-7-10;/h3*3-6,8H,1-2H3;/q3*-1;+3
InChIKeyKSODZIVTLZYGKQ-UHFFFAOYSA-N
MW705.89 g/mol
LogP6.58
Rot. Bonds3

About tris(1,4-dimethyl-2-phenylimidazole);iridium(3+)

tris(1,4-dimethyl-2-phenylimidazole);iridium(3+) (PubChem CID 58401716) has the molecular formula C33H33IrN6 and a molecular weight of 705.89 g/mol. Its IUPAC name is tris(1,4-dimethyl-2-phenylimidazole);iridium(3+).

Molecular Properties

Compound Nametris(1,4-dimethyl-2-phenylimidazole);iridium(3+)
PubChem CID58401716
Molecular FormulaC33H33IrN6
Molecular Weight705.89 g/mol
Exact Mass706.24
IUPAC Nametris(1,4-dimethyl-2-phenylimidazole);iridium(3+)
SMILESCc1cn(C)c(-c2[c-]cccc2)n1.Cc1cn(C)c(-c2[c-]cccc2)n1.Cc1cn(C)c(-c2[c-]cccc2)n1.[Ir+3]
InChIInChI=1S/3C11H11N2.Ir/c3*1-9-8-13(2)11(12-9)10-6-4-3-5-7-10;/h3*3-6,8H,1-2H3;/q3*-1;+3
InChIKeyKSODZIVTLZYGKQ-UHFFFAOYSA-N
XLogP6.58
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.89
LogP ≤ 56.58
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 tris(1,4-dimethyl-2-phenylimidazole);iridium(3+)?
The IUPAC name of tris(1,4-dimethyl-2-phenylimidazole);iridium(3+) (CID 58401716) is tris(1,4-dimethyl-2-phenylimidazole);iridium(3+).
What is the SMILES notation for tris(1,4-dimethyl-2-phenylimidazole);iridium(3+)?
The canonical SMILES for tris(1,4-dimethyl-2-phenylimidazole);iridium(3+) is Cc1cn(C)c(-c2[c-]cccc2)n1.Cc1cn(C)c(-c2[c-]cccc2)n1.Cc1cn(C)c(-c2[c-]cccc2)n1.[Ir+3].
What is the InChIKey of tris(1,4-dimethyl-2-phenylimidazole);iridium(3+)?
The InChIKey is KSODZIVTLZYGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H11N2.Ir/c3*1-9-8-13(2)11(12-9)10-6-4-3-5-7-10;/h3*3-6,8H,1-2H3;/q3*-1;+3.
What are the key properties of tris(1,4-dimethyl-2-phenylimidazole);iridium(3+)?
tris(1,4-dimethyl-2-phenylimidazole);iridium(3+) has a molecular weight of 705.89 g/mol, XLogP of 6.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,4-dimethyl-2-phenylimidazole);iridium(3+) is sourced from PubChem (CID 58401716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).