iridium(3+);tris(4-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole)

C36H39IrN6O3 — CID 59661536

IUPACiridium(3+);tris(4-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole)
SMILESCOc1ccc[c-]c1-c1ncn(C)c1C.COc1ccc[c-]c1-c1ncn(C)c1C.COc1ccc[c-]c1-c1ncn(C)c1C.[Ir+3]
InChIInChI=1S/3C12H13N2O.Ir/c3*1-9-12(13-8-14(9)2)10-6-4-5-7-11(10)15-3;/h3*4-5,7-8H,1-3H3;/q3*-1;+3
InChIKeyWSICTKUZNJFKAD-UHFFFAOYSA-N
MW795.96 g/mol
LogP6.61
Rot. Bonds6

About iridium(3+);tris(4-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole)

iridium(3+);tris(4-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole) (PubChem CID 59661536) has the molecular formula C36H39IrN6O3 and a molecular weight of 795.96 g/mol. Its IUPAC name is iridium(3+);tris(4-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole).

Molecular Properties

Compound Nameiridium(3+);tris(4-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole)
PubChem CID59661536
Molecular FormulaC36H39IrN6O3
Molecular Weight795.96 g/mol
Exact Mass796.27
IUPAC Nameiridium(3+);tris(4-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole)
SMILESCOc1ccc[c-]c1-c1ncn(C)c1C.COc1ccc[c-]c1-c1ncn(C)c1C.COc1ccc[c-]c1-c1ncn(C)c1C.[Ir+3]
InChIInChI=1S/3C12H13N2O.Ir/c3*1-9-12(13-8-14(9)2)10-6-4-5-7-11(10)15-3;/h3*4-5,7-8H,1-3H3;/q3*-1;+3
InChIKeyWSICTKUZNJFKAD-UHFFFAOYSA-N
XLogP6.61
TPSA81.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.96
LogP ≤ 56.61
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([2-(1,5-dimethylimidazol-4-yl)benzene-3-id-1-yl]methanol);iridium(3+);4-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole
CID 58401758
bis([2-(1,5-dimethylimidazol-4-yl)benzene-3-id-1-yl]methanol);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-3,4-dimethyl-4H-imidazol-3-ium
CID 58401784
Bis(4-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole);platinum(2+)
CID 59661433

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(4-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole)?
The IUPAC name of iridium(3+);tris(4-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole) (CID 59661536) is iridium(3+);tris(4-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole).
What is the SMILES notation for iridium(3+);tris(4-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole)?
The canonical SMILES for iridium(3+);tris(4-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole) is COc1ccc[c-]c1-c1ncn(C)c1C.COc1ccc[c-]c1-c1ncn(C)c1C.COc1ccc[c-]c1-c1ncn(C)c1C.[Ir+3].
What is the InChIKey of iridium(3+);tris(4-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole)?
The InChIKey is WSICTKUZNJFKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H13N2O.Ir/c3*1-9-12(13-8-14(9)2)10-6-4-5-7-11(10)15-3;/h3*4-5,7-8H,1-3H3;/q3*-1;+3.
What are the key properties of iridium(3+);tris(4-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole)?
iridium(3+);tris(4-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole) has a molecular weight of 795.96 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(4-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole) is sourced from PubChem (CID 59661536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).