iridium(3+);tris(1-(4-methoxyphenyl)-2-phenylimidazole)

C48H39IrN6O3 — CID 59348298

IUPACiridium(3+);tris(1-(4-methoxyphenyl)-2-phenylimidazole)
SMILESCOc1ccc(-n2ccnc2-c2[c-]cccc2)cc1.COc1ccc(-n2ccnc2-c2[c-]cccc2)cc1.COc1ccc(-n2ccnc2-c2[c-]cccc2)cc1.[Ir+3]
InChIInChI=1S/3C16H13N2O.Ir/c3*1-19-15-9-7-14(8-10-15)18-12-11-17-16(18)13-5-3-2-4-6-13;/h3*2-5,7-12H,1H3;/q3*-1;+3
InChIKeyOTFBVAOPYUYVRD-UHFFFAOYSA-N
MW940.10 g/mol
LogP10.04
Rot. Bonds9

About iridium(3+);tris(1-(4-methoxyphenyl)-2-phenylimidazole)

iridium(3+);tris(1-(4-methoxyphenyl)-2-phenylimidazole) (PubChem CID 59348298) has the molecular formula C48H39IrN6O3 and a molecular weight of 940.10 g/mol. Its IUPAC name is iridium(3+);tris(1-(4-methoxyphenyl)-2-phenylimidazole).

Molecular Properties

Compound Nameiridium(3+);tris(1-(4-methoxyphenyl)-2-phenylimidazole)
PubChem CID59348298
Molecular FormulaC48H39IrN6O3
Molecular Weight940.10 g/mol
Exact Mass940.27
IUPAC Nameiridium(3+);tris(1-(4-methoxyphenyl)-2-phenylimidazole)
SMILESCOc1ccc(-n2ccnc2-c2[c-]cccc2)cc1.COc1ccc(-n2ccnc2-c2[c-]cccc2)cc1.COc1ccc(-n2ccnc2-c2[c-]cccc2)cc1.[Ir+3]
InChIInChI=1S/3C16H13N2O.Ir/c3*1-19-15-9-7-14(8-10-15)18-12-11-17-16(18)13-5-3-2-4-6-13;/h3*2-5,7-12H,1H3;/q3*-1;+3
InChIKeyOTFBVAOPYUYVRD-UHFFFAOYSA-N
XLogP10.04
TPSA81.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.10
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze iridium(3+);tris(1-(4-methoxyphenyl)-2-phenylimidazole) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(1-(4-methoxyphenyl)-2-phenylimidazole)?
The IUPAC name of iridium(3+);tris(1-(4-methoxyphenyl)-2-phenylimidazole) (CID 59348298) is iridium(3+);tris(1-(4-methoxyphenyl)-2-phenylimidazole).
What is the SMILES notation for iridium(3+);tris(1-(4-methoxyphenyl)-2-phenylimidazole)?
The canonical SMILES for iridium(3+);tris(1-(4-methoxyphenyl)-2-phenylimidazole) is COc1ccc(-n2ccnc2-c2[c-]cccc2)cc1.COc1ccc(-n2ccnc2-c2[c-]cccc2)cc1.COc1ccc(-n2ccnc2-c2[c-]cccc2)cc1.[Ir+3].
What is the InChIKey of iridium(3+);tris(1-(4-methoxyphenyl)-2-phenylimidazole)?
The InChIKey is OTFBVAOPYUYVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H13N2O.Ir/c3*1-19-15-9-7-14(8-10-15)18-12-11-17-16(18)13-5-3-2-4-6-13;/h3*2-5,7-12H,1H3;/q3*-1;+3.
What are the key properties of iridium(3+);tris(1-(4-methoxyphenyl)-2-phenylimidazole)?
iridium(3+);tris(1-(4-methoxyphenyl)-2-phenylimidazole) has a molecular weight of 940.10 g/mol, XLogP of 10.04, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(1-(4-methoxyphenyl)-2-phenylimidazole) is sourced from PubChem (CID 59348298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).