4,5-diphenyl-3-phenyl-1,2,4-triazole;iridium;pentane-2,4-diol

C25H26IrN3O2- — CID 59512739

IUPAC4,5-diphenyl-3-phenyl-1,2,4-triazole;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.[Ir].[c-]1ccccc1-c1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C20H14N3.C5H12O2.Ir/c1-4-10-16(11-5-1)19-21-22-20(17-12-6-2-7-13-17)23(19)18-14-8-3-9-15-18;1-4(6)3-5(2)7;/h1-12,14-15H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyGJVKHQQRJGKAGT-UHFFFAOYSA-N
MW592.72 g/mol
LogP4.54
Rot. Bonds5

About 4,5-diphenyl-3-phenyl-1,2,4-triazole;iridium;pentane-2,4-diol

4,5-diphenyl-3-phenyl-1,2,4-triazole;iridium;pentane-2,4-diol (PubChem CID 59512739) has the molecular formula C25H26IrN3O2- and a molecular weight of 592.72 g/mol. Its IUPAC name is 4,5-diphenyl-3-phenyl-1,2,4-triazole;iridium;pentane-2,4-diol.

Molecular Properties

Compound Name4,5-diphenyl-3-phenyl-1,2,4-triazole;iridium;pentane-2,4-diol
PubChem CID59512739
Molecular FormulaC25H26IrN3O2-
Molecular Weight592.72 g/mol
Exact Mass593.17
IUPAC Name4,5-diphenyl-3-phenyl-1,2,4-triazole;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.[Ir].[c-]1ccccc1-c1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C20H14N3.C5H12O2.Ir/c1-4-10-16(11-5-1)19-21-22-20(17-12-6-2-7-13-17)23(19)18-14-8-3-9-15-18;1-4(6)3-5(2)7;/h1-12,14-15H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyGJVKHQQRJGKAGT-UHFFFAOYSA-N
XLogP4.54
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.72
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;bis(iridium);methane;pentane-2,4-diol
CID 162152962
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
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
3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole;tetrakis(iridium);tetrakis(pentane-2,4-diol);2-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;4-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine
CID 158930557
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-fluorobenzene-6-id-1-yl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-4-(3-fluorophenyl)-5-(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole;tris(iridium);iridium(3+);tris(pentane-2,4-diol);3-phenyl-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene
CID 159348324
iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine
CID 58991487
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
4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426450

Frequently Asked Questions

What is the IUPAC name of 4,5-diphenyl-3-phenyl-1,2,4-triazole;iridium;pentane-2,4-diol?
The IUPAC name of 4,5-diphenyl-3-phenyl-1,2,4-triazole;iridium;pentane-2,4-diol (CID 59512739) is 4,5-diphenyl-3-phenyl-1,2,4-triazole;iridium;pentane-2,4-diol.
What is the SMILES notation for 4,5-diphenyl-3-phenyl-1,2,4-triazole;iridium;pentane-2,4-diol?
The canonical SMILES for 4,5-diphenyl-3-phenyl-1,2,4-triazole;iridium;pentane-2,4-diol is CC(O)CC(C)O.[Ir].[c-]1ccccc1-c1nnc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 4,5-diphenyl-3-phenyl-1,2,4-triazole;iridium;pentane-2,4-diol?
The InChIKey is GJVKHQQRJGKAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N3.C5H12O2.Ir/c1-4-10-16(11-5-1)19-21-22-20(17-12-6-2-7-13-17)23(19)18-14-8-3-9-15-18;1-4(6)3-5(2)7;/h1-12,14-15H;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of 4,5-diphenyl-3-phenyl-1,2,4-triazole;iridium;pentane-2,4-diol?
4,5-diphenyl-3-phenyl-1,2,4-triazole;iridium;pentane-2,4-diol has a molecular weight of 592.72 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diphenyl-3-phenyl-1,2,4-triazole;iridium;pentane-2,4-diol is sourced from PubChem (CID 59512739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).