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

C53H57Ir2N6O2- — CID 159381878

IUPAC3-(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
SMILESCC(O)CC(C)O.Cc1cccc(-c2nnc(-c3[c-]cccc3)n2-c2c(C)cccc2C)c1C.Cc1cccc(-c2nnc(-c3ccccc3)n2-c2c(C)cccc2C)c1C.[Ir].[Ir]
InChIInChI=1S/C24H23N3.C24H22N3.C5H12O2.2Ir/c2*1-16-10-9-15-21(19(16)4)24-26-25-23(20-13-6-5-7-14-20)27(24)22-17(2)11-8-12-18(22)3;1-4(6)3-5(2)7;;/h5-15H,1-4H3;5-13,15H,1-4H3;4-7H,3H2,1-2H3;;/q;-1;;;
InChIKeyNWGAAGPONYTQJG-UHFFFAOYSA-N
MW1194.51 g/mol
LogP11.60
Rot. Bonds8

About 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

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 (PubChem CID 159381878) has the molecular formula C53H57Ir2N6O2- and a molecular weight of 1194.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID159381878
Molecular FormulaC53H57Ir2N6O2-
Molecular Weight1194.51 g/mol
Exact Mass1195.38
IUPAC Name3-(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
SMILESCC(O)CC(C)O.Cc1cccc(-c2nnc(-c3[c-]cccc3)n2-c2c(C)cccc2C)c1C.Cc1cccc(-c2nnc(-c3ccccc3)n2-c2c(C)cccc2C)c1C.[Ir].[Ir]
InChIInChI=1S/C24H23N3.C24H22N3.C5H12O2.2Ir/c2*1-16-10-9-15-21(19(16)4)24-26-25-23(20-13-6-5-7-14-20)27(24)22-17(2)11-8-12-18(22)3;1-4(6)3-5(2)7;;/h5-15H,1-4H3;5-13,15H,1-4H3;4-7H,3H2,1-2H3;;/q;-1;;;
InChIKeyNWGAAGPONYTQJG-UHFFFAOYSA-N
XLogP11.60
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001194.51
LogP ≤ 511.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
4,5-diphenyl-3-phenyl-1,2,4-triazole;iridium;pentane-2,4-diol
CID 59512739
bis(iridium);4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;pentane-2,4-diol
CID 160566482
3,4-diphenyl-5-propan-2-yl-1,2,4-triazole;bis(iridium);methane;pentane-2,4-diol;4-phenyl-3-phenyl-5-propan-2-yl-1,2,4-triazole
CID 159097037
iridium;pentane-2,4-diol;3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine
CID 59512716
ethyl 3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)benzoate;iridium;pentane-2,4-diol
CID 59512734
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
iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrimidine
CID 158783712
pentane-2,4-diol;5-phenyl-2-phenyl-1,3,4-oxadiazole;platinum
CID 59512705
3,4-bis(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole
CID 140615503
butan-2-ol;1-(2,6-dimethylphenyl)-2-phenylimidazole;iridium
CID 155610263
iridium;5-naphthalen-1-yl-3-phenyl-2-phenylpyrazine;pentane-2,4-diol
CID 58991381

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(O)CC(C)O.Cc1cccc(-c2nnc(-c3[c-]cccc3)n2-c2c(C)cccc2C)c1C.Cc1cccc(-c2nnc(-c3ccccc3)n2-c2c(C)cccc2C)c1C.[Ir].[Ir].
What is the InChIKey of 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?
The InChIKey is NWGAAGPONYTQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3.C24H22N3.C5H12O2.2Ir/c2*1-16-10-9-15-21(19(16)4)24-26-25-23(20-13-6-5-7-14-20)27(24)22-17(2)11-8-12-18(22)3;1-4(6)3-5(2)7;;/h5-15H,1-4H3;5-13,15H,1-4H3;4-7H,3H2,1-2H3;;/q;-1;;;.
What are the key properties of 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?
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 has a molecular weight of 1194.51 g/mol, XLogP of 11.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159381878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).