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

C33H27F6IrN2O3- — CID 58855050

IUPACiridium;pentane-2,4-diol;2-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,4-oxadiazole
SMILESCC(O)CC(C)O.FC(F)(F)c1ccc(-c2c[c-]c(-c3nnc(-c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)o3)cc2)cc1.[Ir]
InChIInChI=1S/C28H15F6N2O.C5H12O2.Ir/c29-27(30,31)23-13-9-19(10-14-23)17-1-5-21(6-2-17)25-35-36-26(37-25)22-7-3-18(4-8-22)20-11-15-24(16-12-20)28(32,33)34;1-4(6)3-5(2)7;/h1-7,9-16H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyQNKPRMDGFPFIBX-UHFFFAOYSA-N
MW805.79 g/mol
LogP8.71
Rot. Bonds6

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

iridium;pentane-2,4-diol;2-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,4-oxadiazole (PubChem CID 58855050) has the molecular formula C33H27F6IrN2O3- and a molecular weight of 805.79 g/mol. Its IUPAC name is iridium;pentane-2,4-diol;2-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Nameiridium;pentane-2,4-diol;2-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,4-oxadiazole
PubChem CID58855050
Molecular FormulaC33H27F6IrN2O3-
Molecular Weight805.79 g/mol
Exact Mass806.16
IUPAC Nameiridium;pentane-2,4-diol;2-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,4-oxadiazole
SMILESCC(O)CC(C)O.FC(F)(F)c1ccc(-c2c[c-]c(-c3nnc(-c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)o3)cc2)cc1.[Ir]
InChIInChI=1S/C28H15F6N2O.C5H12O2.Ir/c29-27(30,31)23-13-9-19(10-14-23)17-1-5-21(6-2-17)25-35-36-26(37-25)22-7-3-18(4-8-22)20-11-15-24(16-12-20)28(32,33)34;1-4(6)3-5(2)7;/h1-7,9-16H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyQNKPRMDGFPFIBX-UHFFFAOYSA-N
XLogP8.71
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.79
LogP ≤ 58.71
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;pentane-2,4-diol;2-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of iridium;pentane-2,4-diol;2-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,4-oxadiazole (CID 58855050) is iridium;pentane-2,4-diol;2-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for iridium;pentane-2,4-diol;2-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for iridium;pentane-2,4-diol;2-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,4-oxadiazole is CC(O)CC(C)O.FC(F)(F)c1ccc(-c2c[c-]c(-c3nnc(-c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)o3)cc2)cc1.[Ir].
What is the InChIKey of iridium;pentane-2,4-diol;2-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is QNKPRMDGFPFIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15F6N2O.C5H12O2.Ir/c29-27(30,31)23-13-9-19(10-14-23)17-1-5-21(6-2-17)25-35-36-26(37-25)22-7-3-18(4-8-22)20-11-15-24(16-12-20)28(32,33)34;1-4(6)3-5(2)7;/h1-7,9-16H;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of iridium;pentane-2,4-diol;2-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,4-oxadiazole?
iridium;pentane-2,4-diol;2-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 805.79 g/mol, XLogP of 8.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;pentane-2,4-diol;2-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 58855050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).