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

C93H61F6Ir3N12O2-5 — CID 158277247

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

tris(iridium);bis(4-[3-(4-isocyanophenyl)quinoxalin-2-yl]benzene-5-ide-1-carbonitrile);pentane-2,4-diol;bis(2-phenylpyridine);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline (PubChem CID 158277247) has the molecular formula C93H61F6Ir3N12O2-5 and a molecular weight of 2069.23 g/mol. Its IUPAC name is tris(iridium);bis(4-[3-(4-isocyanophenyl)quinoxalin-2-yl]benzene-5-ide-1-carbonitrile);pentane-2,4-diol;bis(2-phenylpyridine);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline.

Molecular Properties

• Compound Name: tris(iridium);bis(4-[3-(4-isocyanophenyl)quinoxalin-2-yl]benzene-5-ide-1-carbonitrile);pentane-2,4-diol;bis(2-phenylpyridine);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
• PubChem CID: 158277247
• Molecular Formula: C93H61F6Ir3N12O2-5
• Molecular Weight: 2069.23 g/mol
• Exact Mass: 2070.39
• IUPAC Name: tris(iridium);bis(4-[3-(4-isocyanophenyl)quinoxalin-2-yl]benzene-5-ide-1-carbonitrile);pentane-2,4-diol;bis(2-phenylpyridine);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
• SMILES: CC(O)CC(C)O.FC(F)(F)c1c[c-]c(-c2nc3ccccc3nc2-c2ccc(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].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C22H11F6N2.2C22H11N4.2C11H8N.C5H12O2.3Ir/c23-21(24,25)15-9-5-13(6-10-15)19-20(30-18-4-2-1-3-17(18)29-19)14-7-11-16(12-8-14)22(26,27)28;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;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;;/h1-7,9-12H;2*2-8,10-13H;2*1-6,8-9H;4-7H,3H2,1-2H3;;;/q5*-1
• InChIKey: BNNMJKLQKKPVTP-UHFFFAOYSA-N
• XLogP: 22.40
• TPSA: 199.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2069.23
LogP ≤ 5	22.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tris(iridium);bis(4-[3-(4-isocyanophenyl)quinoxalin-2-yl]benzene-5-ide-1-carbonitrile);pentane-2,4-diol;bis(2-phenylpyridine);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline (CID 158277247) is tris(iridium);bis(4-[3-(4-isocyanophenyl)quinoxalin-2-yl]benzene-5-ide-1-carbonitrile);pentane-2,4-diol;bis(2-phenylpyridine);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline.

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

The canonical SMILES for tris(iridium);bis(4-[3-(4-isocyanophenyl)quinoxalin-2-yl]benzene-5-ide-1-carbonitrile);pentane-2,4-diol;bis(2-phenylpyridine);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline is CC(O)CC(C)O.FC(F)(F)c1c[c-]c(-c2nc3ccccc3nc2-c2ccc(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].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

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

The InChIKey is BNNMJKLQKKPVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F6N2.2C22H11N4.2C11H8N.C5H12O2.3Ir/c23-21(24,25)15-9-5-13(6-10-15)19-20(30-18-4-2-1-3-17(18)29-19)14-7-11-16(12-8-14)22(26,27)28;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;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;;/h1-7,9-12H;2*2-8,10-13H;2*1-6,8-9H;4-7H,3H2,1-2H3;;;/q5*-1;;;;.

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

tris(iridium);bis(4-[3-(4-isocyanophenyl)quinoxalin-2-yl]benzene-5-ide-1-carbonitrile);pentane-2,4-diol;bis(2-phenylpyridine);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline has a molecular weight of 2069.23 g/mol, XLogP of 22.40, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tris(iridium);bis(4-[3-(4-isocyanophenyl)quinoxalin-2-yl]benzene-5-ide-1-carbonitrile);pentane-2,4-diol;bis(2-phenylpyridine);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline is sourced from PubChem (CID 158277247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).