tris(9-ethyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide);iridium(3+)

C78H72IrN9 — CID 59348188

IUPACtris(9-ethyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide);iridium(3+)
SMILESCCn1c2c[c-]c(-c3nccn3-c3c(C)cc(C)cc3C)cc2c2ccccc21.CCn1c2c[c-]c(-c3nccn3-c3c(C)cc(C)cc3C)cc2c2ccccc21.CCn1c2c[c-]c(-c3nccn3-c3c(C)cc(C)cc3C)cc2c2ccccc21.[Ir+3]
InChIInChI=1S/3C26H24N3.Ir/c3*1-5-28-23-9-7-6-8-21(23)22-16-20(10-11-24(22)28)26-27-12-13-29(26)25-18(3)14-17(2)15-19(25)4;/h3*6-9,11-16H,5H2,1-4H3;/q3*-1;+3
InChIKeyGCYQSHFGTRBXNP-UHFFFAOYSA-N
MW1327.71 g/mol
LogP19.18
Rot. Bonds9

About tris(9-ethyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide);iridium(3+)

tris(9-ethyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide);iridium(3+) (PubChem CID 59348188) has the molecular formula C78H72IrN9 and a molecular weight of 1327.71 g/mol. Its IUPAC name is tris(9-ethyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide);iridium(3+).

Molecular Properties

Compound Nametris(9-ethyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide);iridium(3+)
PubChem CID59348188
Molecular FormulaC78H72IrN9
Molecular Weight1327.71 g/mol
Exact Mass1327.55
IUPAC Nametris(9-ethyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide);iridium(3+)
SMILESCCn1c2c[c-]c(-c3nccn3-c3c(C)cc(C)cc3C)cc2c2ccccc21.CCn1c2c[c-]c(-c3nccn3-c3c(C)cc(C)cc3C)cc2c2ccccc21.CCn1c2c[c-]c(-c3nccn3-c3c(C)cc(C)cc3C)cc2c2ccccc21.[Ir+3]
InChIInChI=1S/3C26H24N3.Ir/c3*1-5-28-23-9-7-6-8-21(23)22-16-20(10-11-24(22)28)26-27-12-13-29(26)25-18(3)14-17(2)15-19(25)4;/h3*6-9,11-16H,5H2,1-4H3;/q3*-1;+3
InChIKeyGCYQSHFGTRBXNP-UHFFFAOYSA-N
XLogP19.18
TPSA68.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001327.71
LogP ≤ 519.18
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 tris(9-ethyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide);iridium(3+)?
The IUPAC name of tris(9-ethyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide);iridium(3+) (CID 59348188) is tris(9-ethyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide);iridium(3+).
What is the SMILES notation for tris(9-ethyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide);iridium(3+)?
The canonical SMILES for tris(9-ethyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide);iridium(3+) is CCn1c2c[c-]c(-c3nccn3-c3c(C)cc(C)cc3C)cc2c2ccccc21.CCn1c2c[c-]c(-c3nccn3-c3c(C)cc(C)cc3C)cc2c2ccccc21.CCn1c2c[c-]c(-c3nccn3-c3c(C)cc(C)cc3C)cc2c2ccccc21.[Ir+3].
What is the InChIKey of tris(9-ethyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide);iridium(3+)?
The InChIKey is GCYQSHFGTRBXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C26H24N3.Ir/c3*1-5-28-23-9-7-6-8-21(23)22-16-20(10-11-24(22)28)26-27-12-13-29(26)25-18(3)14-17(2)15-19(25)4;/h3*6-9,11-16H,5H2,1-4H3;/q3*-1;+3.
What are the key properties of tris(9-ethyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide);iridium(3+)?
tris(9-ethyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide);iridium(3+) has a molecular weight of 1327.71 g/mol, XLogP of 19.18, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(9-ethyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide);iridium(3+) is sourced from PubChem (CID 59348188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).