4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-2-ide

C37H32IrN5 — CID 140736391

IUPAC4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-2-ide
SMILESCN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cc1ccccc1-c1nnc(-c2[c-]cccc2)n1-c1c(C)cccc1C.[Ir+3]
InChIInChI=1S/C23H20N3.C14H12N2.Ir/c1-16-10-7-8-15-20(16)23-25-24-22(19-13-5-4-6-14-19)26(23)21-17(2)11-9-12-18(21)3;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;/h4-13,15H,1-3H3;2-7,9-11H,1H3;/q-1;-2;+3
InChIKeyVQLQVIAZUGXFIS-UHFFFAOYSA-N
MW738.92 g/mol
LogP8.52
Rot. Bonds4

About 4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-2-ide

4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-2-ide (PubChem CID 140736391) has the molecular formula C37H32IrN5 and a molecular weight of 738.92 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-2-ide.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-2-ide
PubChem CID140736391
Molecular FormulaC37H32IrN5
Molecular Weight738.92 g/mol
Exact Mass739.23
IUPAC Name4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-2-ide
SMILESCN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cc1ccccc1-c1nnc(-c2[c-]cccc2)n1-c1c(C)cccc1C.[Ir+3]
InChIInChI=1S/C23H20N3.C14H12N2.Ir/c1-16-10-7-8-15-20(16)23-25-24-22(19-13-5-4-6-14-19)26(23)21-17(2)11-9-12-18(21)3;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;/h4-13,15H,1-3H3;2-7,9-11H,1H3;/q-1;-2;+3
InChIKeyVQLQVIAZUGXFIS-UHFFFAOYSA-N
XLogP8.52
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.92
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

lawrencium;1-methyl-3-phenyl-2H-benzimidazol-2-ide
CID 170209546
4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;bis(iridium);pent-2-ene-2,4-diol
CID 162287288
bis(1,4-dimethyl-2H-imidazol-2-ide);bis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);platinum
CID 172514289
2,6-dimethyl-3-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;iridium
CID 161210926
3-(2,3-dimethylphenyl)-4-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;3-(2,3-dimethylphenyl)-4-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(iridium);pentane-2,4-diol
CID 159381878
bis(1,2-dihydroimidazol-2-ide);bis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);platinum
CID 172514234
1,5-bis(2-methylphenyl)-3-phenyl-2H-benzimidazol-2-ide;iridium
CID 140794449
3-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-2-phenyl-6,7-dihydrobenzo[f]benzimidazole;3-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-1,5,5,8,8-pentamethyl-6,7-dihydro-2H-benzo[f]benzimidazol-2-ide;iridium(3+)
CID 140789936
bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium);methane;octakis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);bis(1-phenylisoquinoline)
CID 161395036
1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);9-methyl-7-phenyl-8H-purin-8-ide
CID 58556384
chlorocopper;1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide
CID 58544736
osmium;1,5,6-trimethyl-3-phenyl-2H-benzimidazol-2-ide;bis(tri(propan-2-yl)phosphanium)
CID 147264576

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-2-ide?
The IUPAC name of 4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-2-ide (CID 140736391) is 4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-2-ide.
What is the SMILES notation for 4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-2-ide?
The canonical SMILES for 4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-2-ide is CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cc1ccccc1-c1nnc(-c2[c-]cccc2)n1-c1c(C)cccc1C.[Ir+3].
What is the InChIKey of 4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-2-ide?
The InChIKey is VQLQVIAZUGXFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N3.C14H12N2.Ir/c1-16-10-7-8-15-20(16)23-25-24-22(19-13-5-4-6-14-19)26(23)21-17(2)11-9-12-18(21)3;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;/h4-13,15H,1-3H3;2-7,9-11H,1H3;/q-1;-2;+3.
What are the key properties of 4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-2-ide?
4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-2-ide has a molecular weight of 738.92 g/mol, XLogP of 8.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-2-ide is sourced from PubChem (CID 140736391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).