iridium(3+);tris(2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole)

C33H33IrN6O3 — CID 59661543

IUPACiridium(3+);tris(2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole)
SMILESCOc1ccc[c-]c1-c1nccn1C.COc1ccc[c-]c1-c1nccn1C.COc1ccc[c-]c1-c1nccn1C.[Ir+3]
InChIInChI=1S/3C11H11N2O.Ir/c3*1-13-8-7-12-11(13)9-5-3-4-6-10(9)14-2;/h3*3-4,6-8H,1-2H3;/q3*-1;+3
InChIKeyZRZJKEUIXLHYIE-UHFFFAOYSA-N
MW753.88 g/mol
LogP5.69
Rot. Bonds6

About iridium(3+);tris(2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole)

iridium(3+);tris(2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole) (PubChem CID 59661543) has the molecular formula C33H33IrN6O3 and a molecular weight of 753.88 g/mol. Its IUPAC name is iridium(3+);tris(2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole).

Molecular Properties

Compound Nameiridium(3+);tris(2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole)
PubChem CID59661543
Molecular FormulaC33H33IrN6O3
Molecular Weight753.88 g/mol
Exact Mass754.22
IUPAC Nameiridium(3+);tris(2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole)
SMILESCOc1ccc[c-]c1-c1nccn1C.COc1ccc[c-]c1-c1nccn1C.COc1ccc[c-]c1-c1nccn1C.[Ir+3]
InChIInChI=1S/3C11H11N2O.Ir/c3*1-13-8-7-12-11(13)9-5-3-4-6-10(9)14-2;/h3*3-4,6-8H,1-2H3;/q3*-1;+3
InChIKeyZRZJKEUIXLHYIE-UHFFFAOYSA-N
XLogP5.69
TPSA81.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.88
LogP ≤ 55.69
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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Related Compounds

Bis(1-butyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);4-hydroxypent-3-en-2-one;bis(iridium)
CID 158704011
2-(2,4-Dimethoxybenzene-6-id-1-yl)-1-methylimidazole;[3-(hydroxymethyl)-4-(1-methylimidazol-2-yl)benzene-5-id-1-yl]methanol;iridium(3+);[5-methoxy-2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol
CID 58401274
Iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis([2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol)
CID 58401323
Iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis(1-methyl-2-phenylimidazole)
CID 58401633
2-(2-Methoxybenzene-6-id-1-yl)-1-methylimidazol-1-ium-3-ide;[2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol;platinum
CID 58401732
Iridium(3+);tris(2-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole)
CID 58401797
2-(3-Bromo-4-methoxybenzene-6-id-1-yl)-1-(1-methylimidazol-2-yl)imidazole;iridium
CID 58947203
Bis(2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole);platinum(2+)
CID 59661441
Tris(2-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)
CID 59661504
Bis(2-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);platinum(2+)
CID 59661525
Bis(2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+);2-(2-methoxy-4-methylbenzene-6-id-1-yl)-1-methylimidazole
CID 59661608
Bis(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole
CID 59661721

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole)?
The IUPAC name of iridium(3+);tris(2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole) (CID 59661543) is iridium(3+);tris(2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole).
What is the SMILES notation for iridium(3+);tris(2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole)?
The canonical SMILES for iridium(3+);tris(2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole) is COc1ccc[c-]c1-c1nccn1C.COc1ccc[c-]c1-c1nccn1C.COc1ccc[c-]c1-c1nccn1C.[Ir+3].
What is the InChIKey of iridium(3+);tris(2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole)?
The InChIKey is ZRZJKEUIXLHYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H11N2O.Ir/c3*1-13-8-7-12-11(13)9-5-3-4-6-10(9)14-2;/h3*3-4,6-8H,1-2H3;/q3*-1;+3.
What are the key properties of iridium(3+);tris(2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole)?
iridium(3+);tris(2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole) has a molecular weight of 753.88 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole) is sourced from PubChem (CID 59661543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).