Bis(2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline);tetrakis(iridium);2-methyl-3-phenylquinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline

C₉₉H₇₄F₁₄Ir₄N₁₀O₈-4 — CID 159414008

About Bis(2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline);tetrakis(iridium);2-methyl-3-phenylquinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline

Bis(2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline);tetrakis(iridium);2-methyl-3-phenylquinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline (PubChem CID 159414008) has the molecular formula C₉₉H₇₄F₁₄Ir₄N₁₀O₈-4 and a molecular weight of 2566.58 g/mol. Its IUPAC name is bis(2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline);tetrakis(iridium);2-methyl-3-phenylquinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline.

Molecular Properties

• Compound Name: Bis(2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline);tetrakis(iridium);2-methyl-3-phenylquinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
• PubChem CID: 159414008
• Molecular Formula: C₉₉H₇₄F₁₄Ir₄N₁₀O₈-4
• Molecular Weight: 2566.58 g/mol
• Exact Mass: 2568.40
• IUPAC Name: bis(2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline);tetrakis(iridium);2-methyl-3-phenylquinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
• SMILES: CC(O)CC(C)O.CC(O)CC(C)O.Cc1nc2ccccc2nc1-c1[c-]cccc1.FC(F)(F)c1c[c-]c(-c2nc3ccccc3nc2-c2ccc(C(F)(F)F)cc2)cc1.Fc1[c-]c(-c2nc3ccccc3nc2-c2cc(F)cc(F)c2)cc(F)c1.Fc1[c-]c(-c2nc3ccccc3nc2-c2cc(F)cc(F)c2)cc(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C22H11F6N2.2C20H9F4N2.C15H11N2.2C6H5NO2.2C5H12O2.4Ir/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*21-13-5-11(6-14(22)9-13)19-20(12-7-15(23)10-16(24)8-12)26-18-4-2-1-3-17(18)25-19;1-11-15(12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)16-11;2*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;/h1-7,9-12H;2*1-7,9-10H;2-7,9-10H,1H3;2*1-4H,(H,8,9);2*4-7H,3H2,1-2H3;;;;/q4*-1
• InChIKey: PQTKZTLNHHQINK-UHFFFAOYSA-N
• XLogP: 22.67
• TPSA: 284.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2566.58
LogP ≤ 5	22.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Bis(2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline);tetrakis(iridium);2-methyl-3-phenylquinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline?

The IUPAC name of Bis(2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline);tetrakis(iridium);2-methyl-3-phenylquinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline (CID 159414008) is bis(2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline);tetrakis(iridium);2-methyl-3-phenylquinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline.

What is the SMILES notation for Bis(2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline);tetrakis(iridium);2-methyl-3-phenylquinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline?

The canonical SMILES for Bis(2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline);tetrakis(iridium);2-methyl-3-phenylquinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline is CC(O)CC(C)O.CC(O)CC(C)O.Cc1nc2ccccc2nc1-c1[c-]cccc1.FC(F)(F)c1c[c-]c(-c2nc3ccccc3nc2-c2ccc(C(F)(F)F)cc2)cc1.Fc1[c-]c(-c2nc3ccccc3nc2-c2cc(F)cc(F)c2)cc(F)c1.Fc1[c-]c(-c2nc3ccccc3nc2-c2cc(F)cc(F)c2)cc(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of Bis(2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline);tetrakis(iridium);2-methyl-3-phenylquinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline?

The InChIKey is PQTKZTLNHHQINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F6N2.2C20H9F4N2.C15H11N2.2C6H5NO2.2C5H12O2.4Ir/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*21-13-5-11(6-14(22)9-13)19-20(12-7-15(23)10-16(24)8-12)26-18-4-2-1-3-17(18)25-19;1-11-15(12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)16-11;2*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;/h1-7,9-12H;2*1-7,9-10H;2-7,9-10H,1H3;2*1-4H,(H,8,9);2*4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;;;.

What are the key properties of Bis(2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline);tetrakis(iridium);2-methyl-3-phenylquinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline?

Bis(2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline);tetrakis(iridium);2-methyl-3-phenylquinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline has a molecular weight of 2566.58 g/mol, XLogP of 22.67, 13 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline);tetrakis(iridium);2-methyl-3-phenylquinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline is sourced from PubChem (CID 159414008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159414008 — identifiers, structure, computed properties (public domain)

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