bis(1,5-dimethyl-4-phenylimidazole);1,5-dimethyl-4-phenylimidazol-1-ium-3-ide;iridium

C33H33IrN6-3 — CID 59661488

IUPACbis(1,5-dimethyl-4-phenylimidazole);1,5-dimethyl-4-phenylimidazol-1-ium-3-ide;iridium
SMILESCc1c(-c2[c-]cccc2)[n-]c[n+]1C.Cc1c(-c2[c-]cccc2)ncn1C.Cc1c(-c2[c-]cccc2)ncn1C.[Ir]
InChIInChI=1S/3C11H11N2.Ir/c3*1-9-11(12-8-13(9)2)10-6-4-3-5-7-10;/h3*3-6,8H,1-2H3;/q3*-1;
InChIKeyIEIAHUMCKNHJFL-UHFFFAOYSA-N
MW705.89 g/mol
LogP5.63
Rot. Bonds3

About bis(1,5-dimethyl-4-phenylimidazole);1,5-dimethyl-4-phenylimidazol-1-ium-3-ide;iridium

bis(1,5-dimethyl-4-phenylimidazole);1,5-dimethyl-4-phenylimidazol-1-ium-3-ide;iridium (PubChem CID 59661488) has the molecular formula C33H33IrN6-3 and a molecular weight of 705.89 g/mol. Its IUPAC name is bis(1,5-dimethyl-4-phenylimidazole);1,5-dimethyl-4-phenylimidazol-1-ium-3-ide;iridium.

Molecular Properties

Compound Namebis(1,5-dimethyl-4-phenylimidazole);1,5-dimethyl-4-phenylimidazol-1-ium-3-ide;iridium
PubChem CID59661488
Molecular FormulaC33H33IrN6-3
Molecular Weight705.89 g/mol
Exact Mass706.24
IUPAC Namebis(1,5-dimethyl-4-phenylimidazole);1,5-dimethyl-4-phenylimidazol-1-ium-3-ide;iridium
SMILESCc1c(-c2[c-]cccc2)[n-]c[n+]1C.Cc1c(-c2[c-]cccc2)ncn1C.Cc1c(-c2[c-]cccc2)ncn1C.[Ir]
InChIInChI=1S/3C11H11N2.Ir/c3*1-9-11(12-8-13(9)2)10-6-4-3-5-7-10;/h3*3-6,8H,1-2H3;/q3*-1;
InChIKeyIEIAHUMCKNHJFL-UHFFFAOYSA-N
XLogP5.63
TPSA53.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.89
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze bis(1,5-dimethyl-4-phenylimidazole);1,5-dimethyl-4-phenylimidazol-1-ium-3-ide;iridium with MolForge

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

Launch Full Analysis

Related Compounds

iridium(3+);tris(3-methyl-5,9-dihydro-4H-benzo[e]benzimidazol-9-ide)
CID 58401347
Tris(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)
CID 58401349
1,5-Dimethyl-4-phenylimidazole;3,5-dimethyl-1-phenyl-1,2,4-triazole;platinum(2+)
CID 58401365
Iridium(3+);tris(1,2,5-trimethyl-4-phenylimidazole)
CID 58401390
Tris(1,5-dimethyl-4-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+)
CID 58401703
Tris(1,4-dimethyl-2-phenylimidazole);iridium(3+)
CID 58401716
Bis(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);platinum(2+)
CID 58401799
Bis(1,5-dimethyl-4-phenylimidazole);3,5-dimethyl-1-phenylpyrazole;iridium(3+)
CID 58401810
Tris(1,5-dimethyl-4-phenylimidazole);iridium(3+)
CID 58401830
tris(3-(1,5-dimethylimidazol-4-yl)-4H-pyridin-4-ide);iridium(3+)
CID 58401904
Bis(1,5-dimethyl-4-phenylimidazole);platinum(2+)
CID 58401905
4-(2,4-Dimethylbenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)
CID 59661363

Frequently Asked Questions

What is the IUPAC name of bis(1,5-dimethyl-4-phenylimidazole);1,5-dimethyl-4-phenylimidazol-1-ium-3-ide;iridium?
The IUPAC name of bis(1,5-dimethyl-4-phenylimidazole);1,5-dimethyl-4-phenylimidazol-1-ium-3-ide;iridium (CID 59661488) is bis(1,5-dimethyl-4-phenylimidazole);1,5-dimethyl-4-phenylimidazol-1-ium-3-ide;iridium.
What is the SMILES notation for bis(1,5-dimethyl-4-phenylimidazole);1,5-dimethyl-4-phenylimidazol-1-ium-3-ide;iridium?
The canonical SMILES for bis(1,5-dimethyl-4-phenylimidazole);1,5-dimethyl-4-phenylimidazol-1-ium-3-ide;iridium is Cc1c(-c2[c-]cccc2)[n-]c[n+]1C.Cc1c(-c2[c-]cccc2)ncn1C.Cc1c(-c2[c-]cccc2)ncn1C.[Ir].
What is the InChIKey of bis(1,5-dimethyl-4-phenylimidazole);1,5-dimethyl-4-phenylimidazol-1-ium-3-ide;iridium?
The InChIKey is IEIAHUMCKNHJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H11N2.Ir/c3*1-9-11(12-8-13(9)2)10-6-4-3-5-7-10;/h3*3-6,8H,1-2H3;/q3*-1;.
What are the key properties of bis(1,5-dimethyl-4-phenylimidazole);1,5-dimethyl-4-phenylimidazol-1-ium-3-ide;iridium?
bis(1,5-dimethyl-4-phenylimidazole);1,5-dimethyl-4-phenylimidazol-1-ium-3-ide;iridium has a molecular weight of 705.89 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,5-dimethyl-4-phenylimidazole);1,5-dimethyl-4-phenylimidazol-1-ium-3-ide;iridium is sourced from PubChem (CID 59661488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).