1-(3H-dibenzofuran-3-id-4-yl)pyrazole;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine

C24H14F3IrN5O-2 — CID 59858953

IUPAC1-(3H-dibenzofuran-3-id-4-yl)pyrazole;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine
SMILESFC(F)(F)c1c[c-]n(-c2ccccn2)n1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-n1cccn1
InChIInChI=1S/C15H9N2O.C9H5F3N3.Ir/c1-2-8-14-11(5-1)12-6-3-7-13(15(12)18-14)17-10-4-9-16-17;10-9(11,12)7-4-6-15(14-7)8-3-1-2-5-13-8;/h1-6,8-10H;1-5H;/q2*-1;
InChIKeyGLKMJGKVHDRBFS-UHFFFAOYSA-N
MW637.62 g/mol
LogP5.66
Rot. Bonds2

About 1-(3H-dibenzofuran-3-id-4-yl)pyrazole;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine

1-(3H-dibenzofuran-3-id-4-yl)pyrazole;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine (PubChem CID 59858953) has the molecular formula C24H14F3IrN5O-2 and a molecular weight of 637.62 g/mol. Its IUPAC name is 1-(3H-dibenzofuran-3-id-4-yl)pyrazole;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine.

Molecular Properties

Compound Name1-(3H-dibenzofuran-3-id-4-yl)pyrazole;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine
PubChem CID59858953
Molecular FormulaC24H14F3IrN5O-2
Molecular Weight637.62 g/mol
Exact Mass638.08
IUPAC Name1-(3H-dibenzofuran-3-id-4-yl)pyrazole;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine
SMILESFC(F)(F)c1c[c-]n(-c2ccccn2)n1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-n1cccn1
InChIInChI=1S/C15H9N2O.C9H5F3N3.Ir/c1-2-8-14-11(5-1)12-6-3-7-13(15(12)18-14)17-10-4-9-16-17;10-9(11,12)7-4-6-15(14-7)8-3-1-2-5-13-8;/h1-6,8-10H;1-5H;/q2*-1;
InChIKeyGLKMJGKVHDRBFS-UHFFFAOYSA-N
XLogP5.66
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.62
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-Fluorophenyl)furan-2-yl]methyl-[(2-pyrazol-1-ylpyridin-3-yl)methyl]azanium
CID 38052390
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(1-benzofuran-2-ylmethyl)pyrazole-4-carboxamide
CID 56836622
2-Amino-6-(1-benzofuran-2-yl)-4-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]pyridine-3-carbonitrile
CID 49845150
US11186582, Example 104
CID 118471720
5-(Furan-2-yl)-3-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 4444344
7-(1-Benzofuran-2-YL)-2-[(3,5-difluorophenyl)methyl]-[1,2,4]triazolo[1,5-A]pyrimidine
CID 75465916
7-(1-Benzofuran-2-YL)-2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-A]pyrimidine
CID 75465977
7-(1-Benzofuran-2-YL)-2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-A]pyrimidine
CID 75465881
7-(1-Benzofuran-2-YL)-2-cyclobutyl-[1,2,4]triazolo[1,5-A]pyrimidine
CID 75465985
6-(Furan-2-yl)-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
CID 9459669
7-(1-Benzofuran-2-yl)[1,2,4]triazolo[1,5-a]pyrimidine
CID 71705779
5-{1-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-1,2,3-triazol-4-yl}pyrimidine
CID 72838267

Frequently Asked Questions

What is the IUPAC name of 1-(3H-dibenzofuran-3-id-4-yl)pyrazole;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine?
The IUPAC name of 1-(3H-dibenzofuran-3-id-4-yl)pyrazole;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine (CID 59858953) is 1-(3H-dibenzofuran-3-id-4-yl)pyrazole;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine.
What is the SMILES notation for 1-(3H-dibenzofuran-3-id-4-yl)pyrazole;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine?
The canonical SMILES for 1-(3H-dibenzofuran-3-id-4-yl)pyrazole;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine is FC(F)(F)c1c[c-]n(-c2ccccn2)n1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-n1cccn1.
What is the InChIKey of 1-(3H-dibenzofuran-3-id-4-yl)pyrazole;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine?
The InChIKey is GLKMJGKVHDRBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N2O.C9H5F3N3.Ir/c1-2-8-14-11(5-1)12-6-3-7-13(15(12)18-14)17-10-4-9-16-17;10-9(11,12)7-4-6-15(14-7)8-3-1-2-5-13-8;/h1-6,8-10H;1-5H;/q2*-1;.
What are the key properties of 1-(3H-dibenzofuran-3-id-4-yl)pyrazole;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine?
1-(3H-dibenzofuran-3-id-4-yl)pyrazole;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine has a molecular weight of 637.62 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-dibenzofuran-3-id-4-yl)pyrazole;iridium;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine is sourced from PubChem (CID 59858953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).