iridium(3+);tris(1-pyridin-2-yl-2H-benzimidazol-2-ide)

C36H24IrN9 — CID 59222006

IUPACiridium(3+);tris(1-pyridin-2-yl-2H-benzimidazol-2-ide)
SMILES[Ir+3].[c-]1nc2ccccc2n1-c1ccccn1.[c-]1nc2ccccc2n1-c1ccccn1.[c-]1nc2ccccc2n1-c1ccccn1
InChIInChI=1S/3C12H8N3.Ir/c3*1-2-6-11-10(5-1)14-9-15(11)12-7-3-4-8-13-12;/h3*1-8H;/q3*-1;+3
InChIKeyOUHJELRTWUEYSB-UHFFFAOYSA-N
MW774.87 g/mol
LogP6.66
Rot. Bonds3

About iridium(3+);tris(1-pyridin-2-yl-2H-benzimidazol-2-ide)

iridium(3+);tris(1-pyridin-2-yl-2H-benzimidazol-2-ide) (PubChem CID 59222006) has the molecular formula C36H24IrN9 and a molecular weight of 774.87 g/mol. Its IUPAC name is iridium(3+);tris(1-pyridin-2-yl-2H-benzimidazol-2-ide).

Molecular Properties

Compound Nameiridium(3+);tris(1-pyridin-2-yl-2H-benzimidazol-2-ide)
PubChem CID59222006
Molecular FormulaC36H24IrN9
Molecular Weight774.87 g/mol
Exact Mass775.18
IUPAC Nameiridium(3+);tris(1-pyridin-2-yl-2H-benzimidazol-2-ide)
SMILES[Ir+3].[c-]1nc2ccccc2n1-c1ccccn1.[c-]1nc2ccccc2n1-c1ccccn1.[c-]1nc2ccccc2n1-c1ccccn1
InChIInChI=1S/3C12H8N3.Ir/c3*1-2-6-11-10(5-1)14-9-15(11)12-7-3-4-8-13-12;/h3*1-8H;/q3*-1;+3
InChIKeyOUHJELRTWUEYSB-UHFFFAOYSA-N
XLogP6.66
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.87
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-pyridin-2-yl-2H-benzimidazol-2-ide)?
The IUPAC name of iridium(3+);tris(1-pyridin-2-yl-2H-benzimidazol-2-ide) (CID 59222006) is iridium(3+);tris(1-pyridin-2-yl-2H-benzimidazol-2-ide).
What is the SMILES notation for iridium(3+);tris(1-pyridin-2-yl-2H-benzimidazol-2-ide)?
The canonical SMILES for iridium(3+);tris(1-pyridin-2-yl-2H-benzimidazol-2-ide) is [Ir+3].[c-]1nc2ccccc2n1-c1ccccn1.[c-]1nc2ccccc2n1-c1ccccn1.[c-]1nc2ccccc2n1-c1ccccn1.
What is the InChIKey of iridium(3+);tris(1-pyridin-2-yl-2H-benzimidazol-2-ide)?
The InChIKey is OUHJELRTWUEYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H8N3.Ir/c3*1-2-6-11-10(5-1)14-9-15(11)12-7-3-4-8-13-12;/h3*1-8H;/q3*-1;+3.
What are the key properties of iridium(3+);tris(1-pyridin-2-yl-2H-benzimidazol-2-ide)?
iridium(3+);tris(1-pyridin-2-yl-2H-benzimidazol-2-ide) has a molecular weight of 774.87 g/mol, XLogP of 6.66, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(1-pyridin-2-yl-2H-benzimidazol-2-ide) is sourced from PubChem (CID 59222006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).