iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole);2-(1-propan-2-ylimidazol-4-yl)benzene-3-id-1-ol

C38H43IrN6O — CID 59661384

IUPACiridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole);2-(1-propan-2-ylimidazol-4-yl)benzene-3-id-1-ol
SMILESCC(C)n1cnc(-c2[c-]cccc2O)c1.Cc1ccc[c-]c1-c1cn(C(C)C)cn1.Cc1ccc[c-]c1-c1cn(C(C)C)cn1.[Ir+3]
InChIInChI=1S/2C13H15N2.C12H13N2O.Ir/c2*1-10(2)15-8-13(14-9-15)12-7-5-4-6-11(12)3;1-9(2)14-7-11(13-8-14)10-5-3-4-6-12(10)15;/h2*4-6,8-10H,1-3H3;3-4,6-9,15H,1-2H3;/q3*-1;+3
InChIKeyPDDJFWDZIZKGMI-UHFFFAOYSA-N
MW792.02 g/mol
LogP9.11
Rot. Bonds6

About iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole);2-(1-propan-2-ylimidazol-4-yl)benzene-3-id-1-ol

iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole);2-(1-propan-2-ylimidazol-4-yl)benzene-3-id-1-ol (PubChem CID 59661384) has the molecular formula C38H43IrN6O and a molecular weight of 792.02 g/mol. Its IUPAC name is iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole);2-(1-propan-2-ylimidazol-4-yl)benzene-3-id-1-ol.

Molecular Properties

Compound Nameiridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole);2-(1-propan-2-ylimidazol-4-yl)benzene-3-id-1-ol
PubChem CID59661384
Molecular FormulaC38H43IrN6O
Molecular Weight792.02 g/mol
Exact Mass792.31
IUPAC Nameiridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole);2-(1-propan-2-ylimidazol-4-yl)benzene-3-id-1-ol
SMILESCC(C)n1cnc(-c2[c-]cccc2O)c1.Cc1ccc[c-]c1-c1cn(C(C)C)cn1.Cc1ccc[c-]c1-c1cn(C(C)C)cn1.[Ir+3]
InChIInChI=1S/2C13H15N2.C12H13N2O.Ir/c2*1-10(2)15-8-13(14-9-15)12-7-5-4-6-11(12)3;1-9(2)14-7-11(13-8-14)10-5-3-4-6-12(10)15;/h2*4-6,8-10H,1-3H3;3-4,6-9,15H,1-2H3;/q3*-1;+3
InChIKeyPDDJFWDZIZKGMI-UHFFFAOYSA-N
XLogP9.11
TPSA73.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.02
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

Iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-(2,2,2-trifluoroethyl)imidazole);1-methyl-4-(2-methylbenzene-6-id-1-yl)imidazole
CID 58401384
Iridium(3+);tris(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole)
CID 58401336
4-(2-Methoxybenzene-6-id-1-yl)-1-methylimidazole;[2-(1-methylimidazol-4-yl)benzene-3-id-1-yl]methanol;platinum(2+)
CID 58401613

Frequently Asked Questions

What is the IUPAC name of iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole);2-(1-propan-2-ylimidazol-4-yl)benzene-3-id-1-ol?
The IUPAC name of iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole);2-(1-propan-2-ylimidazol-4-yl)benzene-3-id-1-ol (CID 59661384) is iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole);2-(1-propan-2-ylimidazol-4-yl)benzene-3-id-1-ol.
What is the SMILES notation for iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole);2-(1-propan-2-ylimidazol-4-yl)benzene-3-id-1-ol?
The canonical SMILES for iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole);2-(1-propan-2-ylimidazol-4-yl)benzene-3-id-1-ol is CC(C)n1cnc(-c2[c-]cccc2O)c1.Cc1ccc[c-]c1-c1cn(C(C)C)cn1.Cc1ccc[c-]c1-c1cn(C(C)C)cn1.[Ir+3].
What is the InChIKey of iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole);2-(1-propan-2-ylimidazol-4-yl)benzene-3-id-1-ol?
The InChIKey is PDDJFWDZIZKGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H15N2.C12H13N2O.Ir/c2*1-10(2)15-8-13(14-9-15)12-7-5-4-6-11(12)3;1-9(2)14-7-11(13-8-14)10-5-3-4-6-12(10)15;/h2*4-6,8-10H,1-3H3;3-4,6-9,15H,1-2H3;/q3*-1;+3.
What are the key properties of iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole);2-(1-propan-2-ylimidazol-4-yl)benzene-3-id-1-ol?
iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole);2-(1-propan-2-ylimidazol-4-yl)benzene-3-id-1-ol has a molecular weight of 792.02 g/mol, XLogP of 9.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole);2-(1-propan-2-ylimidazol-4-yl)benzene-3-id-1-ol is sourced from PubChem (CID 59661384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).