ethyl 3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)benzoate;iridium;pentane-2,4-diol

C28H30IrN3O4- — CID 59512734

IUPACethyl 3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)benzoate;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.CCOC(=O)c1cccc(-n2c(-c3[c-]cccc3)nnc2-c2ccccc2)c1.[Ir]
InChIInChI=1S/C23H18N3O2.C5H12O2.Ir/c1-2-28-23(27)19-14-9-15-20(16-19)26-21(17-10-5-3-6-11-17)24-25-22(26)18-12-7-4-8-13-18;1-4(6)3-5(2)7;/h3-12,14-16H,2H2,1H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyCSFNBLYTQDBPNH-UHFFFAOYSA-N
MW664.78 g/mol
LogP4.71
Rot. Bonds7

About ethyl 3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)benzoate;iridium;pentane-2,4-diol

ethyl 3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)benzoate;iridium;pentane-2,4-diol (PubChem CID 59512734) has the molecular formula C28H30IrN3O4- and a molecular weight of 664.78 g/mol. Its IUPAC name is ethyl 3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)benzoate;iridium;pentane-2,4-diol.

Molecular Properties

Compound Nameethyl 3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)benzoate;iridium;pentane-2,4-diol
PubChem CID59512734
Molecular FormulaC28H30IrN3O4-
Molecular Weight664.78 g/mol
Exact Mass665.19
IUPAC Nameethyl 3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)benzoate;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.CCOC(=O)c1cccc(-n2c(-c3[c-]cccc3)nnc2-c2ccccc2)c1.[Ir]
InChIInChI=1S/C23H18N3O2.C5H12O2.Ir/c1-2-28-23(27)19-14-9-15-20(16-19)26-21(17-10-5-3-6-11-17)24-25-22(26)18-12-7-4-8-13-18;1-4(6)3-5(2)7;/h3-12,14-16H,2H2,1H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyCSFNBLYTQDBPNH-UHFFFAOYSA-N
XLogP4.71
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.78
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,5-diphenyl-3-phenyl-1,2,4-triazole;iridium;pentane-2,4-diol
CID 59512739
ethyl 3-(2-methyl-5-phenylpyrrol-1-yl)benzoate
CID 4763682
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
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
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
ethyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate
CID 130340366
4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426450
ethyl 3-acetylbenzoate
CID 11298463
diethyl benzene-1,3-dicarboxylate
CID 12491
pentane-2,4-diol;5-phenyl-2-phenyl-1,3,4-oxadiazole;platinum
CID 59512705
ethyl benzoate;methoxymethane;propane-1,2-diol
CID 70372869
bis(iridium);3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;3-methyl-5-naphthalen-2-yl-4-phenyl-1,2,4-triazole;pentane-2,4-diol
CID 157346046

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)benzoate;iridium;pentane-2,4-diol?
The IUPAC name of ethyl 3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)benzoate;iridium;pentane-2,4-diol (CID 59512734) is ethyl 3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)benzoate;iridium;pentane-2,4-diol.
What is the SMILES notation for ethyl 3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)benzoate;iridium;pentane-2,4-diol?
The canonical SMILES for ethyl 3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)benzoate;iridium;pentane-2,4-diol is CC(O)CC(C)O.CCOC(=O)c1cccc(-n2c(-c3[c-]cccc3)nnc2-c2ccccc2)c1.[Ir].
What is the InChIKey of ethyl 3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)benzoate;iridium;pentane-2,4-diol?
The InChIKey is CSFNBLYTQDBPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N3O2.C5H12O2.Ir/c1-2-28-23(27)19-14-9-15-20(16-19)26-21(17-10-5-3-6-11-17)24-25-22(26)18-12-7-4-8-13-18;1-4(6)3-5(2)7;/h3-12,14-16H,2H2,1H3;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of ethyl 3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)benzoate;iridium;pentane-2,4-diol?
ethyl 3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)benzoate;iridium;pentane-2,4-diol has a molecular weight of 664.78 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)benzoate;iridium;pentane-2,4-diol is sourced from PubChem (CID 59512734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).