pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));bis(iridium);iridium(3+);tetrakis(1-phenylisoquinoline);tris(2-phenylpyrazine)

C115H66Cu5F30Ir3N20-4 — CID 161406409

About pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));bis(iridium);iridium(3+);tetrakis(1-phenylisoquinoline);tris(2-phenylpyrazine)

pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));bis(iridium);iridium(3+);tetrakis(1-phenylisoquinoline);tris(2-phenylpyrazine) (PubChem CID 161406409) has the molecular formula C115H66Cu5F30Ir3N20-4 and a molecular weight of 3192.25 g/mol. Its IUPAC name is pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));bis(iridium);iridium(3+);tetrakis(1-phenylisoquinoline);tris(2-phenylpyrazine).

Molecular Properties

• Compound Name: pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));bis(iridium);iridium(3+);tetrakis(1-phenylisoquinoline);tris(2-phenylpyrazine)
• PubChem CID: 161406409
• Molecular Formula: C115H66Cu5F30Ir3N20-4
• Molecular Weight: 3192.25 g/mol
• Exact Mass: 3190.07
• IUPAC Name: pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));bis(iridium);iridium(3+);tetrakis(1-phenylisoquinoline);tris(2-phenylpyrazine)
• SMILES: FC(F)(F)c1cc(C(F)(F)F)[n-]n1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].[Ir+3].[Ir].[Ir].[c-]1ccccc1-c1cnccn1.[c-]1ccccc1-c1cnccn1.[c-]1ccccc1-c1cnccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/4C15H10N.3C10H7N2.5C5HF6N2.5Cu.3Ir/c4*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;3*1-2-4-9(5-3-1)10-8-11-6-7-12-10;5*6-4(7,8)2-1-3(13-12-2)5(9,10)11;;;;;;;;/h4*1-7,9-11H;3*1-4,6-8H;5*1H;;;;;;;;/q12*-1;5*+1;;;+3
• InChIKey: PUDFVHOXKGHMKH-UHFFFAOYSA-N
• XLogP: 31.00
• TPSA: 263.85 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3192.25
LogP ≤ 5	31.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));bis(iridium);iridium(3+);tetrakis(1-phenylisoquinoline);tris(2-phenylpyrazine)?

The IUPAC name of pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));bis(iridium);iridium(3+);tetrakis(1-phenylisoquinoline);tris(2-phenylpyrazine) (CID 161406409) is pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));bis(iridium);iridium(3+);tetrakis(1-phenylisoquinoline);tris(2-phenylpyrazine).

What is the SMILES notation for pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));bis(iridium);iridium(3+);tetrakis(1-phenylisoquinoline);tris(2-phenylpyrazine)?

The canonical SMILES for pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));bis(iridium);iridium(3+);tetrakis(1-phenylisoquinoline);tris(2-phenylpyrazine) is FC(F)(F)c1cc(C(F)(F)F)[n-]n1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.FC(F)(F)c1cc(C(F)(F)F)[n-]n1.[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].[Ir+3].[Ir].[Ir].[c-]1ccccc1-c1cnccn1.[c-]1ccccc1-c1cnccn1.[c-]1ccccc1-c1cnccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.

What is the InChIKey of pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));bis(iridium);iridium(3+);tetrakis(1-phenylisoquinoline);tris(2-phenylpyrazine)?

The InChIKey is PUDFVHOXKGHMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/4C15H10N.3C10H7N2.5C5HF6N2.5Cu.3Ir/c4*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;3*1-2-4-9(5-3-1)10-8-11-6-7-12-10;5*6-4(7,8)2-1-3(13-12-2)5(9,10)11;;;;;;;;/h4*1-7,9-11H;3*1-4,6-8H;5*1H;;;;;;;;/q12*-1;5*+1;;;+3.

What are the key properties of pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));bis(iridium);iridium(3+);tetrakis(1-phenylisoquinoline);tris(2-phenylpyrazine)?

pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));bis(iridium);iridium(3+);tetrakis(1-phenylisoquinoline);tris(2-phenylpyrazine) has a molecular weight of 3192.25 g/mol, XLogP of 31.00, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);pentakis(copper(1+));bis(iridium);iridium(3+);tetrakis(1-phenylisoquinoline);tris(2-phenylpyrazine) is sourced from PubChem (CID 161406409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).