iridium(3+);tris(5-[2-(trifluoromethyl)phenyl]-1H-pyrazole)

C30H21F9IrN6+3 — CID 175810812

IUPACiridium(3+);tris(5-[2-(trifluoromethyl)phenyl]-1H-pyrazole)
SMILESFC(F)(F)c1ccccc1-c1ccn[nH]1.FC(F)(F)c1ccccc1-c1ccn[nH]1.FC(F)(F)c1ccccc1-c1ccn[nH]1.[Ir+3]
InChIInChI=1S/3C10H7F3N2.Ir/c3*11-10(12,13)8-4-2-1-3-7(8)9-5-6-14-15-9;/h3*1-6H,(H,14,15);/q;;;+3
InChIKeyXSGRABAHZWPPCV-UHFFFAOYSA-N
MW828.74 g/mol
LogP9.28
Rot. Bonds3

About iridium(3+);tris(5-[2-(trifluoromethyl)phenyl]-1H-pyrazole)

iridium(3+);tris(5-[2-(trifluoromethyl)phenyl]-1H-pyrazole) (PubChem CID 175810812) has the molecular formula C30H21F9IrN6+3 and a molecular weight of 828.74 g/mol. Its IUPAC name is iridium(3+);tris(5-[2-(trifluoromethyl)phenyl]-1H-pyrazole).

Molecular Properties

Compound Nameiridium(3+);tris(5-[2-(trifluoromethyl)phenyl]-1H-pyrazole)
PubChem CID175810812
Molecular FormulaC30H21F9IrN6+3
Molecular Weight828.74 g/mol
Exact Mass829.13
IUPAC Nameiridium(3+);tris(5-[2-(trifluoromethyl)phenyl]-1H-pyrazole)
SMILESFC(F)(F)c1ccccc1-c1ccn[nH]1.FC(F)(F)c1ccccc1-c1ccn[nH]1.FC(F)(F)c1ccccc1-c1ccn[nH]1.[Ir+3]
InChIInChI=1S/3C10H7F3N2.Ir/c3*11-10(12,13)8-4-2-1-3-7(8)9-5-6-14-15-9;/h3*1-6H,(H,14,15);/q;;;+3
InChIKeyXSGRABAHZWPPCV-UHFFFAOYSA-N
XLogP9.28
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.74
LogP ≤ 59.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze iridium(3+);tris(5-[2-(trifluoromethyl)phenyl]-1H-pyrazole) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(5-[2-(trifluoromethyl)phenyl]-1H-pyrazole)?
The IUPAC name of iridium(3+);tris(5-[2-(trifluoromethyl)phenyl]-1H-pyrazole) (CID 175810812) is iridium(3+);tris(5-[2-(trifluoromethyl)phenyl]-1H-pyrazole).
What is the SMILES notation for iridium(3+);tris(5-[2-(trifluoromethyl)phenyl]-1H-pyrazole)?
The canonical SMILES for iridium(3+);tris(5-[2-(trifluoromethyl)phenyl]-1H-pyrazole) is FC(F)(F)c1ccccc1-c1ccn[nH]1.FC(F)(F)c1ccccc1-c1ccn[nH]1.FC(F)(F)c1ccccc1-c1ccn[nH]1.[Ir+3].
What is the InChIKey of iridium(3+);tris(5-[2-(trifluoromethyl)phenyl]-1H-pyrazole)?
The InChIKey is XSGRABAHZWPPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H7F3N2.Ir/c3*11-10(12,13)8-4-2-1-3-7(8)9-5-6-14-15-9;/h3*1-6H,(H,14,15);/q;;;+3.
What are the key properties of iridium(3+);tris(5-[2-(trifluoromethyl)phenyl]-1H-pyrazole)?
iridium(3+);tris(5-[2-(trifluoromethyl)phenyl]-1H-pyrazole) has a molecular weight of 828.74 g/mol, XLogP of 9.28, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(5-[2-(trifluoromethyl)phenyl]-1H-pyrazole) is sourced from PubChem (CID 175810812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).