1-(3H-dibenzofuran-3-id-4-yl)pyrazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium

C20H11F6IrN2O3- — CID 59858884

IUPAC1-(3H-dibenzofuran-3-id-4-yl)pyrazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
SMILESO=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir].[c-]1ccc2c(oc3ccccc32)c1-n1cccn1
InChIInChI=1S/C15H9N2O.C5H2F6O2.Ir/c1-2-8-14-11(5-1)12-6-3-7-13(15(12)18-14)17-10-4-9-16-17;6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-6,8-10H;1,12H;/q-1;;/b;2-1-;
InChIKeyVWGGZWRZADRRBU-FJOGWHKWSA-N
MW633.52 g/mol
LogP5.69
Rot. Bonds2

About 1-(3H-dibenzofuran-3-id-4-yl)pyrazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium

1-(3H-dibenzofuran-3-id-4-yl)pyrazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium (PubChem CID 59858884) has the molecular formula C20H11F6IrN2O3- and a molecular weight of 633.52 g/mol. Its IUPAC name is 1-(3H-dibenzofuran-3-id-4-yl)pyrazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name1-(3H-dibenzofuran-3-id-4-yl)pyrazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
PubChem CID59858884
Molecular FormulaC20H11F6IrN2O3-
Molecular Weight633.52 g/mol
Exact Mass634.03
IUPAC Name1-(3H-dibenzofuran-3-id-4-yl)pyrazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
SMILESO=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir].[c-]1ccc2c(oc3ccccc32)c1-n1cccn1
InChIInChI=1S/C15H9N2O.C5H2F6O2.Ir/c1-2-8-14-11(5-1)12-6-3-7-13(15(12)18-14)17-10-4-9-16-17;6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-6,8-10H;1,12H;/q-1;;/b;2-1-;
InChIKeyVWGGZWRZADRRBU-FJOGWHKWSA-N
XLogP5.69
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.52
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2H-dibenzofuran-2-id-1-yl)pyrazole;iridium
CID 59858920
iridium;1-(8-methoxy-3H-dibenzofuran-3-id-4-yl)pyrazole
CID 59858963
1-(3H-dibenzofuran-3-id-4-yl)-3-fluoropyrazole;1-(3H-dibenzofuran-3-id-4-yl)-4-fluoropyrazole;1-(3H-dibenzofuran-3-id-4-yl)-5-fluoropyrazole;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;1-(3H-dibenzofuran-3-id-4-yl)-4-(trifluoromethyl)pyrazole;pentakis(iridium)
CID 158030438
tris(1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ylium);iridium
CID 176851543
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;platinum
CID 58517613
hexakis(iridium);4-pyrazol-1-yl-3H-[1]benzofuro[3,2-b]pyridin-3-ide;6-pyrazol-1-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide;8-pyrazol-1-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4-pyrazol-1-yl-3H-[1]benzofuro[3,2-c]pyridin-3-ide;6-pyrazol-1-yl-7H-[1]benzofuro[3,2-c]pyridin-7-ide;8-pyrazol-1-yl-7H-[1]benzofuro[2,3-c]pyridin-7-ide
CID 162184866
1,3-dimethylbenzene-6-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
CID 168812323
tris(1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide);iridium
CID 176870121
4-(3H-dibenzofuran-3-id-4-yl)-6-methylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162692390
1-(3H-dibenzofuran-3-id-4-yl)-2,2,4,4-tetramethylpyrrolidine;iridium
CID 140735894
tris((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);yttrium;hydrate
CID 22836400
3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 153492941

Frequently Asked Questions

What is the IUPAC name of 1-(3H-dibenzofuran-3-id-4-yl)pyrazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 1-(3H-dibenzofuran-3-id-4-yl)pyrazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium (CID 59858884) is 1-(3H-dibenzofuran-3-id-4-yl)pyrazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 1-(3H-dibenzofuran-3-id-4-yl)pyrazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 1-(3H-dibenzofuran-3-id-4-yl)pyrazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium is O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir].[c-]1ccc2c(oc3ccccc32)c1-n1cccn1.
What is the InChIKey of 1-(3H-dibenzofuran-3-id-4-yl)pyrazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is VWGGZWRZADRRBU-FJOGWHKWSA-N. The full InChI is InChI=1S/C15H9N2O.C5H2F6O2.Ir/c1-2-8-14-11(5-1)12-6-3-7-13(15(12)18-14)17-10-4-9-16-17;6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-6,8-10H;1,12H;/q-1;;/b;2-1-;.
What are the key properties of 1-(3H-dibenzofuran-3-id-4-yl)pyrazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium?
1-(3H-dibenzofuran-3-id-4-yl)pyrazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 633.52 g/mol, XLogP of 5.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-dibenzofuran-3-id-4-yl)pyrazole;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 59858884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).