iridium;2-[4-(4-methylphenyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-1,3,4-oxadiazole;pentane-2,4-diol

C33H30F3IrN2O3- — CID 58175742

IUPACiridium;2-[4-(4-methylphenyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-1,3,4-oxadiazole;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1ccc(-c2ccc(-c3nnc(-c4[c-]cc(-c5ccc(C(F)(F)F)cc5)cc4)o3)cc2)cc1.[Ir]
InChIInChI=1S/C28H18F3N2O.C5H12O2.Ir/c1-18-2-4-19(5-3-18)20-6-10-23(11-7-20)26-32-33-27(34-26)24-12-8-21(9-13-24)22-14-16-25(17-15-22)28(29,30)31;1-4(6)3-5(2)7;/h2-12,14-17H,1H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyLJIHZYQUPAPZDD-UHFFFAOYSA-N
MW751.83 g/mol
LogP8.00
Rot. Bonds6

About iridium;2-[4-(4-methylphenyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-1,3,4-oxadiazole;pentane-2,4-diol

iridium;2-[4-(4-methylphenyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-1,3,4-oxadiazole;pentane-2,4-diol (PubChem CID 58175742) has the molecular formula C33H30F3IrN2O3- and a molecular weight of 751.83 g/mol. Its IUPAC name is iridium;2-[4-(4-methylphenyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-1,3,4-oxadiazole;pentane-2,4-diol.

Molecular Properties

Compound Nameiridium;2-[4-(4-methylphenyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-1,3,4-oxadiazole;pentane-2,4-diol
PubChem CID58175742
Molecular FormulaC33H30F3IrN2O3-
Molecular Weight751.83 g/mol
Exact Mass752.18
IUPAC Nameiridium;2-[4-(4-methylphenyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-1,3,4-oxadiazole;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1ccc(-c2ccc(-c3nnc(-c4[c-]cc(-c5ccc(C(F)(F)F)cc5)cc4)o3)cc2)cc1.[Ir]
InChIInChI=1S/C28H18F3N2O.C5H12O2.Ir/c1-18-2-4-19(5-3-18)20-6-10-23(11-7-20)26-32-33-27(34-26)24-12-8-21(9-13-24)22-14-16-25(17-15-22)28(29,30)31;1-4(6)3-5(2)7;/h2-12,14-17H,1H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyLJIHZYQUPAPZDD-UHFFFAOYSA-N
XLogP8.00
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.83
LogP ≤ 58.00
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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Frequently Asked Questions

What is the IUPAC name of iridium;2-[4-(4-methylphenyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-1,3,4-oxadiazole;pentane-2,4-diol?
The IUPAC name of iridium;2-[4-(4-methylphenyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-1,3,4-oxadiazole;pentane-2,4-diol (CID 58175742) is iridium;2-[4-(4-methylphenyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-1,3,4-oxadiazole;pentane-2,4-diol.
What is the SMILES notation for iridium;2-[4-(4-methylphenyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-1,3,4-oxadiazole;pentane-2,4-diol?
The canonical SMILES for iridium;2-[4-(4-methylphenyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-1,3,4-oxadiazole;pentane-2,4-diol is CC(O)CC(C)O.Cc1ccc(-c2ccc(-c3nnc(-c4[c-]cc(-c5ccc(C(F)(F)F)cc5)cc4)o3)cc2)cc1.[Ir].
What is the InChIKey of iridium;2-[4-(4-methylphenyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-1,3,4-oxadiazole;pentane-2,4-diol?
The InChIKey is LJIHZYQUPAPZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F3N2O.C5H12O2.Ir/c1-18-2-4-19(5-3-18)20-6-10-23(11-7-20)26-32-33-27(34-26)24-12-8-21(9-13-24)22-14-16-25(17-15-22)28(29,30)31;1-4(6)3-5(2)7;/h2-12,14-17H,1H3;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of iridium;2-[4-(4-methylphenyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-1,3,4-oxadiazole;pentane-2,4-diol?
iridium;2-[4-(4-methylphenyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-1,3,4-oxadiazole;pentane-2,4-diol has a molecular weight of 751.83 g/mol, XLogP of 8.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-[4-(4-methylphenyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-1,3,4-oxadiazole;pentane-2,4-diol is sourced from PubChem (CID 58175742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).