2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;tris(pentane-2,4-diol)

C82H88ClF4Ir4N9O10-4 — CID 159499117

About 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;tris(pentane-2,4-diol)

2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;tris(pentane-2,4-diol) (PubChem CID 159499117) has the molecular formula C82H88ClF4Ir4N9O10-4 and a molecular weight of 2239.97 g/mol. Its IUPAC name is 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;tris(pentane-2,4-diol).

Molecular Properties

• Compound Name: 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;tris(pentane-2,4-diol)
• PubChem CID: 159499117
• Molecular Formula: C82H88ClF4Ir4N9O10-4
• Molecular Weight: 2239.97 g/mol
• Exact Mass: 2241.48
• IUPAC Name: 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;tris(pentane-2,4-diol)
• SMILES: CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.COC(O)CC(O)OC.Cc1nc2ccccc2nc1-c1[c-]cc(C#N)cc1.Cc1nc2ccccc2nc1-c1[c-]cc(C(F)(F)F)cc1.Cc1nc2ccccc2nc1-c1[c-]cc(Cl)cc1.Cc1nc2ccccc2nc1-c1[c-]cc(F)cc1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C16H10F3N2.C16H10N3.C15H10ClN2.C15H10FN2.C5H12O4.3C5H12O2.4Ir/c1-10-15(21-14-5-3-2-4-13(14)20-10)11-6-8-12(9-7-11)16(17,18)19;1-11-16(13-8-6-12(10-17)7-9-13)19-15-5-3-2-4-14(15)18-11;2*1-10-15(11-6-8-12(16)9-7-11)18-14-5-3-2-4-13(14)17-10;1-8-4(6)3-5(7)9-2;3*1-4(6)3-5(2)7;;;;/h2-6,8-9H,1H3;2-8H,1H3;2*2-6,8-9H,1H3;4-7H,3H2,1-2H3;3*4-7H,3H2,1-2H3;;;;/q4*-1
• InChIKey: IZWMFRDKMAJYGO-UHFFFAOYSA-N
• XLogP: 15.02
• TPSA: 307.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2239.97
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;tris(pentane-2,4-diol)?

The IUPAC name of 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;tris(pentane-2,4-diol) (CID 159499117) is 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;tris(pentane-2,4-diol).

What is the SMILES notation for 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;tris(pentane-2,4-diol)?

The canonical SMILES for 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;tris(pentane-2,4-diol) is CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.COC(O)CC(O)OC.Cc1nc2ccccc2nc1-c1[c-]cc(C#N)cc1.Cc1nc2ccccc2nc1-c1[c-]cc(C(F)(F)F)cc1.Cc1nc2ccccc2nc1-c1[c-]cc(Cl)cc1.Cc1nc2ccccc2nc1-c1[c-]cc(F)cc1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;tris(pentane-2,4-diol)?

The InChIKey is IZWMFRDKMAJYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N2.C16H10N3.C15H10ClN2.C15H10FN2.C5H12O4.3C5H12O2.4Ir/c1-10-15(21-14-5-3-2-4-13(14)20-10)11-6-8-12(9-7-11)16(17,18)19;1-11-16(13-8-6-12(10-17)7-9-13)19-15-5-3-2-4-14(15)18-11;2*1-10-15(11-6-8-12(16)9-7-11)18-14-5-3-2-4-13(14)17-10;1-8-4(6)3-5(7)9-2;3*1-4(6)3-5(2)7;;;;/h2-6,8-9H,1H3;2-8H,1H3;2*2-6,8-9H,1H3;4-7H,3H2,1-2H3;3*4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;;;.

What are the key properties of 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;tris(pentane-2,4-diol)?

2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;tris(pentane-2,4-diol) has a molecular weight of 2239.97 g/mol, XLogP of 15.02, 14 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;tris(pentane-2,4-diol) is sourced from PubChem (CID 159499117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).