bis(2-(benzotriazol-2-yl)-4-methylphenol);copper(1+);bis(iridium);3-methyl-5-(trifluoromethyl)pyrazol-1-ide;tetrakis(1-phenylisoquinoline)

C91H66CuF3Ir2N12O2-4 — CID 59010558

About bis(2-(benzotriazol-2-yl)-4-methylphenol);copper(1+);bis(iridium);3-methyl-5-(trifluoromethyl)pyrazol-1-ide;tetrakis(1-phenylisoquinoline)

bis(2-(benzotriazol-2-yl)-4-methylphenol);copper(1+);bis(iridium);3-methyl-5-(trifluoromethyl)pyrazol-1-ide;tetrakis(1-phenylisoquinoline) (PubChem CID 59010558) has the molecular formula C91H66CuF3Ir2N12O2-4 and a molecular weight of 1864.58 g/mol. Its IUPAC name is bis(2-(benzotriazol-2-yl)-4-methylphenol);copper(1+);bis(iridium);3-methyl-5-(trifluoromethyl)pyrazol-1-ide;tetrakis(1-phenylisoquinoline).

Molecular Properties

• Compound Name: bis(2-(benzotriazol-2-yl)-4-methylphenol);copper(1+);bis(iridium);3-methyl-5-(trifluoromethyl)pyrazol-1-ide;tetrakis(1-phenylisoquinoline)
• PubChem CID: 59010558
• Molecular Formula: C91H66CuF3Ir2N12O2-4
• Molecular Weight: 1864.58 g/mol
• Exact Mass: 1864.40
• IUPAC Name: bis(2-(benzotriazol-2-yl)-4-methylphenol);copper(1+);bis(iridium);3-methyl-5-(trifluoromethyl)pyrazol-1-ide;tetrakis(1-phenylisoquinoline)
• SMILES: Cc1cc(C(F)(F)F)[n-]n1.Cc1ccc(O)c(-n2nc3ccccc3n2)c1.Cc1ccc(O)c(-n2nc3ccccc3n2)c1.[Cu+].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/4C15H10N.2C13H11N3O.C5H4F3N2.Cu.2Ir/c4*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16;1-3-2-4(10-9-3)5(6,7)8;;;/h4*1-7,9-11H;2*2-8,17H,1H3;2H,1H3;;;/q4*-1;;;-1;+1
• InChIKey: UKTRLGZYAVBXCM-UHFFFAOYSA-N
• XLogP: 21.04
• TPSA: 180.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1864.58
LogP ≤ 5	21.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-(benzotriazol-2-yl)-4-methylphenol);copper(1+);bis(iridium);3-methyl-5-(trifluoromethyl)pyrazol-1-ide;tetrakis(1-phenylisoquinoline)?

The IUPAC name of bis(2-(benzotriazol-2-yl)-4-methylphenol);copper(1+);bis(iridium);3-methyl-5-(trifluoromethyl)pyrazol-1-ide;tetrakis(1-phenylisoquinoline) (CID 59010558) is bis(2-(benzotriazol-2-yl)-4-methylphenol);copper(1+);bis(iridium);3-methyl-5-(trifluoromethyl)pyrazol-1-ide;tetrakis(1-phenylisoquinoline).

What is the SMILES notation for bis(2-(benzotriazol-2-yl)-4-methylphenol);copper(1+);bis(iridium);3-methyl-5-(trifluoromethyl)pyrazol-1-ide;tetrakis(1-phenylisoquinoline)?

The canonical SMILES for bis(2-(benzotriazol-2-yl)-4-methylphenol);copper(1+);bis(iridium);3-methyl-5-(trifluoromethyl)pyrazol-1-ide;tetrakis(1-phenylisoquinoline) is Cc1cc(C(F)(F)F)[n-]n1.Cc1ccc(O)c(-n2nc3ccccc3n2)c1.Cc1ccc(O)c(-n2nc3ccccc3n2)c1.[Cu+].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.

What is the InChIKey of bis(2-(benzotriazol-2-yl)-4-methylphenol);copper(1+);bis(iridium);3-methyl-5-(trifluoromethyl)pyrazol-1-ide;tetrakis(1-phenylisoquinoline)?

The InChIKey is UKTRLGZYAVBXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C15H10N.2C13H11N3O.C5H4F3N2.Cu.2Ir/c4*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16;1-3-2-4(10-9-3)5(6,7)8;;;/h4*1-7,9-11H;2*2-8,17H,1H3;2H,1H3;;;/q4*-1;;;-1;+1;;.

What are the key properties of bis(2-(benzotriazol-2-yl)-4-methylphenol);copper(1+);bis(iridium);3-methyl-5-(trifluoromethyl)pyrazol-1-ide;tetrakis(1-phenylisoquinoline)?

bis(2-(benzotriazol-2-yl)-4-methylphenol);copper(1+);bis(iridium);3-methyl-5-(trifluoromethyl)pyrazol-1-ide;tetrakis(1-phenylisoquinoline) has a molecular weight of 1864.58 g/mol, XLogP of 21.04, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(benzotriazol-2-yl)-4-methylphenol);copper(1+);bis(iridium);3-methyl-5-(trifluoromethyl)pyrazol-1-ide;tetrakis(1-phenylisoquinoline) is sourced from PubChem (CID 59010558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).