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

C24H25IrN4O2- — CID 59512716

IUPACiridium;pentane-2,4-diol;3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine
SMILESCC(O)CC(C)O.[Ir].[c-]1ccccc1-c1nnc(-c2ccccc2)n1-c1cccnc1
InChIInChI=1S/C19H13N4.C5H12O2.Ir/c1-3-8-15(9-4-1)18-21-22-19(16-10-5-2-6-11-16)23(18)17-12-7-13-20-14-17;1-4(6)3-5(2)7;/h1-10,12-14H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyPLZXIQQVCQEYKM-UHFFFAOYSA-N
MW593.71 g/mol
LogP3.93
Rot. Bonds5

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

iridium;pentane-2,4-diol;3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine (PubChem CID 59512716) has the molecular formula C24H25IrN4O2- and a molecular weight of 593.71 g/mol. Its IUPAC name is iridium;pentane-2,4-diol;3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine.

Molecular Properties

Compound Nameiridium;pentane-2,4-diol;3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine
PubChem CID59512716
Molecular FormulaC24H25IrN4O2-
Molecular Weight593.71 g/mol
Exact Mass594.16
IUPAC Nameiridium;pentane-2,4-diol;3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine
SMILESCC(O)CC(C)O.[Ir].[c-]1ccccc1-c1nnc(-c2ccccc2)n1-c1cccnc1
InChIInChI=1S/C19H13N4.C5H12O2.Ir/c1-3-8-15(9-4-1)18-21-22-19(16-10-5-2-6-11-16)23(18)17-12-7-13-20-14-17;1-4(6)3-5(2)7;/h1-10,12-14H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyPLZXIQQVCQEYKM-UHFFFAOYSA-N
XLogP3.93
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.71
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
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
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
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
iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrimidine
CID 158783712
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
pentane-2,4-diol;5-phenyl-2-phenyl-1,3,4-oxadiazole;platinum
CID 59512705
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
4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426450
iridium;3-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)-4H-pyridin-4-ide
CID 58068032
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

Frequently Asked Questions

What is the IUPAC name of iridium;pentane-2,4-diol;3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine?
The IUPAC name of iridium;pentane-2,4-diol;3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine (CID 59512716) is iridium;pentane-2,4-diol;3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine.
What is the SMILES notation for iridium;pentane-2,4-diol;3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine?
The canonical SMILES for iridium;pentane-2,4-diol;3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine is CC(O)CC(C)O.[Ir].[c-]1ccccc1-c1nnc(-c2ccccc2)n1-c1cccnc1.
What is the InChIKey of iridium;pentane-2,4-diol;3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine?
The InChIKey is PLZXIQQVCQEYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N4.C5H12O2.Ir/c1-3-8-15(9-4-1)18-21-22-19(16-10-5-2-6-11-16)23(18)17-12-7-13-20-14-17;1-4(6)3-5(2)7;/h1-10,12-14H;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of iridium;pentane-2,4-diol;3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine?
iridium;pentane-2,4-diol;3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine has a molecular weight of 593.71 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;pentane-2,4-diol;3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine is sourced from PubChem (CID 59512716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).