tetrakis(iridium);bis(4-[3-(4-isocyanophenyl)quinoxalin-2-yl]benzene-5-ide-1-carbonitrile);2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol;2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine)

C124H85F3Ir4N15O2-7 — CID 159418051

About tetrakis(iridium);bis(4-[3-(4-isocyanophenyl)quinoxalin-2-yl]benzene-5-ide-1-carbonitrile);2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol;2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine)

tetrakis(iridium);bis(4-[3-(4-isocyanophenyl)quinoxalin-2-yl]benzene-5-ide-1-carbonitrile);2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol;2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine) (PubChem CID 159418051) has the molecular formula C124H85F3Ir4N15O2-7 and a molecular weight of 2643.01 g/mol. Its IUPAC name is tetrakis(iridium);bis(4-[3-(4-isocyanophenyl)quinoxalin-2-yl]benzene-5-ide-1-carbonitrile);2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol;2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine).

Molecular Properties

• Compound Name: tetrakis(iridium);bis(4-[3-(4-isocyanophenyl)quinoxalin-2-yl]benzene-5-ide-1-carbonitrile);2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol;2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine)
• PubChem CID: 159418051
• Molecular Formula: C124H85F3Ir4N15O2-7
• Molecular Weight: 2643.01 g/mol
• Exact Mass: 2644.55
• IUPAC Name: tetrakis(iridium);bis(4-[3-(4-isocyanophenyl)quinoxalin-2-yl]benzene-5-ide-1-carbonitrile);2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol;2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine)
• SMILES: CC(O)CC(C)O.Cc1ccc(-c2nc3ccccc3nc2-c2[c-]cc(C(F)(F)F)cc2)cc1.[C-]#[N+]c1ccc(-c2nc3ccccc3nc2-c2[c-]cc(C#N)cc2)cc1.[C-]#[N+]c1ccc(-c2nc3ccccc3nc2-c2[c-]cc(C#N)cc2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1
• InChI: InChI=1S/C22H14F3N2.2C22H11N4.C20H13N2.3C11H8N.C5H12O2.4Ir/c1-14-6-8-15(9-7-14)20-21(27-19-5-3-2-4-18(19)26-20)16-10-12-17(13-11-16)22(23,24)25;2*1-24-18-12-10-17(11-13-18)22-21(16-8-6-15(14-23)7-9-16)25-19-4-2-3-5-20(19)26-22;1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;;;/h2-10,12-13H,1H3;2*2-8,10-13H;1-11,13-14H;3*1-6,8-9H;4-7H,3H2,1-2H3;;;;/q7*-1
• InChIKey: HLUPLESPXIGAMB-UHFFFAOYSA-N
• XLogP: 29.00
• TPSA: 238.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2643.01
LogP ≤ 5	29.00
H-Bond Donors ≤ 5	2
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 tetrakis(iridium);bis(4-[3-(4-isocyanophenyl)quinoxalin-2-yl]benzene-5-ide-1-carbonitrile);2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol;2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine)?

The IUPAC name of tetrakis(iridium);bis(4-[3-(4-isocyanophenyl)quinoxalin-2-yl]benzene-5-ide-1-carbonitrile);2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol;2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine) (CID 159418051) is tetrakis(iridium);bis(4-[3-(4-isocyanophenyl)quinoxalin-2-yl]benzene-5-ide-1-carbonitrile);2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol;2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine).

What is the SMILES notation for tetrakis(iridium);bis(4-[3-(4-isocyanophenyl)quinoxalin-2-yl]benzene-5-ide-1-carbonitrile);2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol;2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine)?

The canonical SMILES for tetrakis(iridium);bis(4-[3-(4-isocyanophenyl)quinoxalin-2-yl]benzene-5-ide-1-carbonitrile);2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol;2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine) is CC(O)CC(C)O.Cc1ccc(-c2nc3ccccc3nc2-c2[c-]cc(C(F)(F)F)cc2)cc1.[C-]#[N+]c1ccc(-c2nc3ccccc3nc2-c2[c-]cc(C#N)cc2)cc1.[C-]#[N+]c1ccc(-c2nc3ccccc3nc2-c2[c-]cc(C#N)cc2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.

What is the InChIKey of tetrakis(iridium);bis(4-[3-(4-isocyanophenyl)quinoxalin-2-yl]benzene-5-ide-1-carbonitrile);2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol;2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine)?

The InChIKey is HLUPLESPXIGAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N2.2C22H11N4.C20H13N2.3C11H8N.C5H12O2.4Ir/c1-14-6-8-15(9-7-14)20-21(27-19-5-3-2-4-18(19)26-20)16-10-12-17(13-11-16)22(23,24)25;2*1-24-18-12-10-17(11-13-18)22-21(16-8-6-15(14-23)7-9-16)25-19-4-2-3-5-20(19)26-22;1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;;;/h2-10,12-13H,1H3;2*2-8,10-13H;1-11,13-14H;3*1-6,8-9H;4-7H,3H2,1-2H3;;;;/q7*-1;;;;;.

What are the key properties of tetrakis(iridium);bis(4-[3-(4-isocyanophenyl)quinoxalin-2-yl]benzene-5-ide-1-carbonitrile);2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol;2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine)?

tetrakis(iridium);bis(4-[3-(4-isocyanophenyl)quinoxalin-2-yl]benzene-5-ide-1-carbonitrile);2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol;2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine) has a molecular weight of 2643.01 g/mol, XLogP of 29.00, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(iridium);bis(4-[3-(4-isocyanophenyl)quinoxalin-2-yl]benzene-5-ide-1-carbonitrile);2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol;2-phenyl-3-phenylquinoxaline;tris(2-phenylpyridine) is sourced from PubChem (CID 159418051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).