tris(2-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)

C36H39IrN6O6 — CID 59661504

IUPACtris(2-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)
SMILESCOc1c[c-]c(-c2nccn2C)c(OC)c1.COc1c[c-]c(-c2nccn2C)c(OC)c1.COc1c[c-]c(-c2nccn2C)c(OC)c1.[Ir+3]
InChIInChI=1S/3C12H13N2O2.Ir/c3*1-14-7-6-13-12(14)10-5-4-9(15-2)8-11(10)16-3;/h3*4,6-8H,1-3H3;/q3*-1;+3
InChIKeyFYFFTTIZMSROTE-UHFFFAOYSA-N
MW843.96 g/mol
LogP5.71
Rot. Bonds9

About tris(2-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)

tris(2-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);iridium(3+) (PubChem CID 59661504) has the molecular formula C36H39IrN6O6 and a molecular weight of 843.96 g/mol. Its IUPAC name is tris(2-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);iridium(3+).

Molecular Properties

Compound Nametris(2-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)
PubChem CID59661504
Molecular FormulaC36H39IrN6O6
Molecular Weight843.96 g/mol
Exact Mass844.26
IUPAC Nametris(2-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)
SMILESCOc1c[c-]c(-c2nccn2C)c(OC)c1.COc1c[c-]c(-c2nccn2C)c(OC)c1.COc1c[c-]c(-c2nccn2C)c(OC)c1.[Ir+3]
InChIInChI=1S/3C12H13N2O2.Ir/c3*1-14-7-6-13-12(14)10-5-4-9(15-2)8-11(10)16-3;/h3*4,6-8H,1-3H3;/q3*-1;+3
InChIKeyFYFFTTIZMSROTE-UHFFFAOYSA-N
XLogP5.71
TPSA108.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.96
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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(2-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)?
The IUPAC name of tris(2-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);iridium(3+) (CID 59661504) is tris(2-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);iridium(3+).
What is the SMILES notation for tris(2-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)?
The canonical SMILES for tris(2-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);iridium(3+) is COc1c[c-]c(-c2nccn2C)c(OC)c1.COc1c[c-]c(-c2nccn2C)c(OC)c1.COc1c[c-]c(-c2nccn2C)c(OC)c1.[Ir+3].
What is the InChIKey of tris(2-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)?
The InChIKey is FYFFTTIZMSROTE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H13N2O2.Ir/c3*1-14-7-6-13-12(14)10-5-4-9(15-2)8-11(10)16-3;/h3*4,6-8H,1-3H3;/q3*-1;+3.
What are the key properties of tris(2-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)?
tris(2-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);iridium(3+) has a molecular weight of 843.96 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);iridium(3+) is sourced from PubChem (CID 59661504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).