1-(3H-dibenzothiophen-3-id-2-yl)pyrazole;iridium

C15H9IrN2S- — CID 59858882

IUPAC1-(3H-dibenzothiophen-3-id-2-yl)pyrazole;iridium
SMILES[Ir].[c-]1cc2sc3ccccc3c2cc1-n1cccn1
InChIInChI=1S/C15H9N2S.Ir/c1-2-5-14-12(4-1)13-10-11(6-7-15(13)18-14)17-9-3-8-16-17;/h1-5,7-10H;/q-1;
InChIKeyFLZDGCOHRZFDHW-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.04
Rot. Bonds1

About 1-(3H-dibenzothiophen-3-id-2-yl)pyrazole;iridium

1-(3H-dibenzothiophen-3-id-2-yl)pyrazole;iridium (PubChem CID 59858882) has the molecular formula C15H9IrN2S- and a molecular weight of 441.54 g/mol. Its IUPAC name is 1-(3H-dibenzothiophen-3-id-2-yl)pyrazole;iridium.

Molecular Properties

Compound Name1-(3H-dibenzothiophen-3-id-2-yl)pyrazole;iridium
PubChem CID59858882
Molecular FormulaC15H9IrN2S-
Molecular Weight441.54 g/mol
Exact Mass442.01
IUPAC Name1-(3H-dibenzothiophen-3-id-2-yl)pyrazole;iridium
SMILES[Ir].[c-]1cc2sc3ccccc3c2cc1-n1cccn1
InChIInChI=1S/C15H9N2S.Ir/c1-2-5-14-12(4-1)13-10-11(6-7-15(13)18-14)17-9-3-8-16-17;/h1-5,7-10H;/q-1;
InChIKeyFLZDGCOHRZFDHW-UHFFFAOYSA-N
XLogP4.04
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyrazole;iridium(3+)
CID 162483831
dibenzothiophene;methane
CID 162233710
bis(dibenzothiophene);ethane
CID 143921746
dibenzothiophene;formaldehyde
CID 20556925
2-bromodibenzothiophene;dibenzothiophene
CID 158379286
22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 134224749
dibenzothiophene;ethane;molecular hydrogen
CID 145320534
7-iodo-[1]benzothiolo[2,3-b]carbazole
CID 126517461
8,9-diiodo-5,15,25-trithiaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2,4(12),6,8,10,13,17,19,21,23,26-dodecaene
CID 166787448
benzene;benzonitrile;2-bromodibenzothiophene;1-(3H-dibenzothiophen-3-id-2-yl)-3-[2-[1-(3H-dibenzothiophen-3-id-2-yl)pyrazol-3-yl]propan-2-yl]pyrazole;1-dibenzothiophen-2-yl-3-[2-(1-dibenzothiophen-2-ylpyrazol-3-yl)propan-2-yl]pyrazole;dichloroplatinum;formonitrile;methane;molecular hydrogen;platinum(2+);5-[2-(1H-pyrazol-5-yl)propan-2-yl]-1H-pyrazole;hydroiodide
CID 158942056
1H-thioxanthen-1-id-9-one;yttrium
CID 153418363
1-(2H-dibenzofuran-2-id-1-yl)pyrazole;iridium
CID 59858920

Frequently Asked Questions

What is the IUPAC name of 1-(3H-dibenzothiophen-3-id-2-yl)pyrazole;iridium?
The IUPAC name of 1-(3H-dibenzothiophen-3-id-2-yl)pyrazole;iridium (CID 59858882) is 1-(3H-dibenzothiophen-3-id-2-yl)pyrazole;iridium.
What is the SMILES notation for 1-(3H-dibenzothiophen-3-id-2-yl)pyrazole;iridium?
The canonical SMILES for 1-(3H-dibenzothiophen-3-id-2-yl)pyrazole;iridium is [Ir].[c-]1cc2sc3ccccc3c2cc1-n1cccn1.
What is the InChIKey of 1-(3H-dibenzothiophen-3-id-2-yl)pyrazole;iridium?
The InChIKey is FLZDGCOHRZFDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N2S.Ir/c1-2-5-14-12(4-1)13-10-11(6-7-15(13)18-14)17-9-3-8-16-17;/h1-5,7-10H;/q-1;.
What are the key properties of 1-(3H-dibenzothiophen-3-id-2-yl)pyrazole;iridium?
1-(3H-dibenzothiophen-3-id-2-yl)pyrazole;iridium has a molecular weight of 441.54 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-dibenzothiophen-3-id-2-yl)pyrazole;iridium is sourced from PubChem (CID 59858882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).