iridium(3+);tris(4-phenyl-1H-pyrazole-5-carboxylate)

C30H21IrN6O6 — CID 158208821

IUPACiridium(3+);tris(4-phenyl-1H-pyrazole-5-carboxylate)
SMILESO=C([O-])c1[nH]ncc1-c1ccccc1.O=C([O-])c1[nH]ncc1-c1ccccc1.O=C([O-])c1[nH]ncc1-c1ccccc1.[Ir+3]
InChIInChI=1S/3C10H8N2O2.Ir/c3*13-10(14)9-8(6-11-12-9)7-4-2-1-3-5-7;/h3*1-6H,(H,11,12)(H,13,14);/q;;;+3/p-3
InChIKeyGBUXHBMAJHHNEV-UHFFFAOYSA-K
MW753.75 g/mol
LogP1.32
Rot. Bonds6

About iridium(3+);tris(4-phenyl-1H-pyrazole-5-carboxylate)

iridium(3+);tris(4-phenyl-1H-pyrazole-5-carboxylate) (PubChem CID 158208821) has the molecular formula C30H21IrN6O6 and a molecular weight of 753.75 g/mol. Its IUPAC name is iridium(3+);tris(4-phenyl-1H-pyrazole-5-carboxylate).

Molecular Properties

Compound Nameiridium(3+);tris(4-phenyl-1H-pyrazole-5-carboxylate)
PubChem CID158208821
Molecular FormulaC30H21IrN6O6
Molecular Weight753.75 g/mol
Exact Mass754.12
IUPAC Nameiridium(3+);tris(4-phenyl-1H-pyrazole-5-carboxylate)
SMILESO=C([O-])c1[nH]ncc1-c1ccccc1.O=C([O-])c1[nH]ncc1-c1ccccc1.O=C([O-])c1[nH]ncc1-c1ccccc1.[Ir+3]
InChIInChI=1S/3C10H8N2O2.Ir/c3*13-10(14)9-8(6-11-12-9)7-4-2-1-3-5-7;/h3*1-6H,(H,11,12)(H,13,14);/q;;;+3/p-3
InChIKeyGBUXHBMAJHHNEV-UHFFFAOYSA-K
XLogP1.32
TPSA206.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500753.75
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[(2S)-oxiran-2-yl]-(4-phenyl-1H-pyrazol-5-yl)methanone
CID 915494
6-oxo-4-phenyl-1H-pyridazine-5-carboxylic acid
CID 39202461
(4-phenyl-1H-pyrazol-5-yl) hydrogen carbonate
CID 70365113
4-phenyl-N-(4-phenyl-1,3-oxazol-2-yl)-1H-pyrazole-5-carboxamide
CID 56931051
4,5-diphenyl-1H-pyrazole;ethane;molecular hydrogen
CID 144664765
5-methyl-4-phenyl-1H-pyrazole;phosphoric acid
CID 154878944
4-(2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 83637973
N-[5-(4-methylphenyl)-1H-imidazol-2-yl]-4-phenyl-1H-pyrazole-5-carboxamide
CID 56931422
5-hydroxy-6-phenyl-1H-pyridazin-4-one
CID 141065849
CID 70486296
CID 70486296
4-(4-phenyl-1H-pyrazol-5-yl)pyridine-3-carboxamide
CID 162372217
methyl 4-pyridin-3-yl-1H-pyrazole-5-carboxylate
CID 14171451

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(4-phenyl-1H-pyrazole-5-carboxylate)?
The IUPAC name of iridium(3+);tris(4-phenyl-1H-pyrazole-5-carboxylate) (CID 158208821) is iridium(3+);tris(4-phenyl-1H-pyrazole-5-carboxylate).
What is the SMILES notation for iridium(3+);tris(4-phenyl-1H-pyrazole-5-carboxylate)?
The canonical SMILES for iridium(3+);tris(4-phenyl-1H-pyrazole-5-carboxylate) is O=C([O-])c1[nH]ncc1-c1ccccc1.O=C([O-])c1[nH]ncc1-c1ccccc1.O=C([O-])c1[nH]ncc1-c1ccccc1.[Ir+3].
What is the InChIKey of iridium(3+);tris(4-phenyl-1H-pyrazole-5-carboxylate)?
The InChIKey is GBUXHBMAJHHNEV-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H8N2O2.Ir/c3*13-10(14)9-8(6-11-12-9)7-4-2-1-3-5-7;/h3*1-6H,(H,11,12)(H,13,14);/q;;;+3/p-3.
What are the key properties of iridium(3+);tris(4-phenyl-1H-pyrazole-5-carboxylate)?
iridium(3+);tris(4-phenyl-1H-pyrazole-5-carboxylate) has a molecular weight of 753.75 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(4-phenyl-1H-pyrazole-5-carboxylate) is sourced from PubChem (CID 158208821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).