bis(2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline);bis(1,3-dimethoxypropane-1,3-diol);2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;pentakis(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)

C102H110Cl2F4Ir5N11O14-5 — CID 158234494

About bis(2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline);bis(1,3-dimethoxypropane-1,3-diol);2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;pentakis(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)

bis(2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline);bis(1,3-dimethoxypropane-1,3-diol);2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;pentakis(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 158234494) has the molecular formula C102H110Cl2F4Ir5N11O14-5 and a molecular weight of 2822.05 g/mol. Its IUPAC name is bis(2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline);bis(1,3-dimethoxypropane-1,3-diol);2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;pentakis(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: bis(2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline);bis(1,3-dimethoxypropane-1,3-diol);2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;pentakis(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: 158234494
• Molecular Formula: C102H110Cl2F4Ir5N11O14-5
• Molecular Weight: 2822.05 g/mol
• Exact Mass: 2823.57
• IUPAC Name: bis(2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline);bis(1,3-dimethoxypropane-1,3-diol);2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;pentakis(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.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(Cl)cc1.Cc1nc2ccccc2nc1-c1[c-]cc(F)cc1.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C16H10F3N2.C16H10N3.2C15H10ClN2.C15H10FN2.2C5H12O4.3C5H12O2.5Ir/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;3*1-10-15(11-6-8-12(16)9-7-11)18-14-5-3-2-4-13(14)17-10;2*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;3*2-6,8-9H,1H3;2*4-7H,3H2,1-2H3;3*4-7H,3H2,1-2H3;;;;;/q5*-1
• InChIKey: XODLNHCYHJSLDN-UHFFFAOYSA-N
• XLogP: 18.38
• TPSA: 391.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2822.05
LogP ≤ 5	18.38
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

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 bis(2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline);bis(1,3-dimethoxypropane-1,3-diol);2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;pentakis(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 bis(2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline);bis(1,3-dimethoxypropane-1,3-diol);2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;pentakis(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 158234494) is bis(2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline);bis(1,3-dimethoxypropane-1,3-diol);2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;pentakis(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 bis(2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline);bis(1,3-dimethoxypropane-1,3-diol);2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;pentakis(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 bis(2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline);bis(1,3-dimethoxypropane-1,3-diol);2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;pentakis(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.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(Cl)cc1.Cc1nc2ccccc2nc1-c1[c-]cc(F)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of bis(2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline);bis(1,3-dimethoxypropane-1,3-diol);2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;pentakis(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 XODLNHCYHJSLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N2.C16H10N3.2C15H10ClN2.C15H10FN2.2C5H12O4.3C5H12O2.5Ir/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;3*1-10-15(11-6-8-12(16)9-7-11)18-14-5-3-2-4-13(14)17-10;2*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;3*2-6,8-9H,1H3;2*4-7H,3H2,1-2H3;3*4-7H,3H2,1-2H3;;;;;/q5*-1;;;;;;;;;;.

What are the key properties of bis(2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline);bis(1,3-dimethoxypropane-1,3-diol);2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;pentakis(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)?

bis(2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline);bis(1,3-dimethoxypropane-1,3-diol);2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;pentakis(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 2822.05 g/mol, XLogP of 18.38, 19 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline);bis(1,3-dimethoxypropane-1,3-diol);2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;pentakis(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 158234494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).