iridium(3+);tris(3-methyl-5,9-dihydro-4H-benzo[e]benzimidazol-9-ide)

C36H33IrN6 — CID 58401347

IUPACiridium(3+);tris(3-methyl-5,9-dihydro-4H-benzo[e]benzimidazol-9-ide)
SMILESCn1cnc2c1CCc1ccc[c-]c1-2.Cn1cnc2c1CCc1ccc[c-]c1-2.Cn1cnc2c1CCc1ccc[c-]c1-2.[Ir+3]
InChIInChI=1S/3C12H11N2.Ir/c3*1-14-8-13-12-10-5-3-2-4-9(10)6-7-11(12)14;/h3*2-4,8H,6-7H2,1H3;/q3*-1;+3
InChIKeyIBUDTQHCFSXBLF-UHFFFAOYSA-N
MW741.92 g/mol
LogP5.96
Rot. Bonds

About iridium(3+);tris(3-methyl-5,9-dihydro-4H-benzo[e]benzimidazol-9-ide)

iridium(3+);tris(3-methyl-5,9-dihydro-4H-benzo[e]benzimidazol-9-ide) (PubChem CID 58401347) has the molecular formula C36H33IrN6 and a molecular weight of 741.92 g/mol. Its IUPAC name is iridium(3+);tris(3-methyl-5,9-dihydro-4H-benzo[e]benzimidazol-9-ide).

Molecular Properties

Compound Nameiridium(3+);tris(3-methyl-5,9-dihydro-4H-benzo[e]benzimidazol-9-ide)
PubChem CID58401347
Molecular FormulaC36H33IrN6
Molecular Weight741.92 g/mol
Exact Mass742.24
IUPAC Nameiridium(3+);tris(3-methyl-5,9-dihydro-4H-benzo[e]benzimidazol-9-ide)
SMILESCn1cnc2c1CCc1ccc[c-]c1-2.Cn1cnc2c1CCc1ccc[c-]c1-2.Cn1cnc2c1CCc1ccc[c-]c1-2.[Ir+3]
InChIInChI=1S/3C12H11N2.Ir/c3*1-14-8-13-12-10-5-3-2-4-9(10)6-7-11(12)14;/h3*2-4,8H,6-7H2,1H3;/q3*-1;+3
InChIKeyIBUDTQHCFSXBLF-UHFFFAOYSA-N
XLogP5.96
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.92
LogP ≤ 55.96
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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Related Compounds

Tris(1,5-dimethyl-4-(3-phenylbenzene-6-id-1-yl)imidazole);iridium(3+)
CID 58401248
Iridium(3+);tris(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole)
CID 58401336
Bis(1,5-dimethyl-4-(2-methylbenzene-6-id-1-yl)imidazole);platinum(2+)
CID 58401570
Tris(1,5-dimethyl-4-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+)
CID 58401703
Tris(1,5-dimethyl-4-phenylimidazole);iridium(3+)
CID 58401830
bis(3-methyl-5,9-dihydro-4H-benzo[e]benzimidazol-9-ide);platinum(2+)
CID 58401857
tris(3-(1,5-dimethylimidazol-4-yl)-4H-pyridin-4-ide);iridium(3+)
CID 58401904
Bis(1,5-dimethyl-4-phenylimidazole);1,5-dimethyl-4-phenylimidazol-1-ium-3-ide;iridium
CID 59661488

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(3-methyl-5,9-dihydro-4H-benzo[e]benzimidazol-9-ide)?
The IUPAC name of iridium(3+);tris(3-methyl-5,9-dihydro-4H-benzo[e]benzimidazol-9-ide) (CID 58401347) is iridium(3+);tris(3-methyl-5,9-dihydro-4H-benzo[e]benzimidazol-9-ide).
What is the SMILES notation for iridium(3+);tris(3-methyl-5,9-dihydro-4H-benzo[e]benzimidazol-9-ide)?
The canonical SMILES for iridium(3+);tris(3-methyl-5,9-dihydro-4H-benzo[e]benzimidazol-9-ide) is Cn1cnc2c1CCc1ccc[c-]c1-2.Cn1cnc2c1CCc1ccc[c-]c1-2.Cn1cnc2c1CCc1ccc[c-]c1-2.[Ir+3].
What is the InChIKey of iridium(3+);tris(3-methyl-5,9-dihydro-4H-benzo[e]benzimidazol-9-ide)?
The InChIKey is IBUDTQHCFSXBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H11N2.Ir/c3*1-14-8-13-12-10-5-3-2-4-9(10)6-7-11(12)14;/h3*2-4,8H,6-7H2,1H3;/q3*-1;+3.
What are the key properties of iridium(3+);tris(3-methyl-5,9-dihydro-4H-benzo[e]benzimidazol-9-ide)?
iridium(3+);tris(3-methyl-5,9-dihydro-4H-benzo[e]benzimidazol-9-ide) has a molecular weight of 741.92 g/mol, XLogP of 5.96, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(3-methyl-5,9-dihydro-4H-benzo[e]benzimidazol-9-ide) is sourced from PubChem (CID 58401347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).