2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;tris(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)

C62H66ClF3Ir3N7O6-3 — CID 158841258

About 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;tris(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;tris(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 158841258) has the molecular formula C62H66ClF3Ir3N7O6-3 and a molecular weight of 1674.35 g/mol. Its IUPAC name is 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;tris(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;tris(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: 158841258
• Molecular Formula: C62H66ClF3Ir3N7O6-3
• Molecular Weight: 1674.35 g/mol
• Exact Mass: 1675.36
• IUPAC Name: 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;tris(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.Cc1nc2ccccc2nc1-c1[c-]cc(C#N)cc1.Cc1nc2ccccc2nc1-c1[c-]cc(C(F)(F)F)cc1.Cc1nc2ccccc2nc1-c1[c-]cc(Cl)cc1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/C16H10F3N2.C16H10N3.C15H10ClN2.3C5H12O2.3Ir/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;1-10-15(11-6-8-12(16)9-7-11)18-14-5-3-2-4-13(14)17-10;3*1-4(6)3-5(2)7;;;/h2-6,8-9H,1H3;2-8H,1H3;2-6,8-9H,1H3;3*4-7H,3H2,1-2H3;;;/q3*-1
• InChIKey: QJAHGLCAGPPXQY-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 222.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1674.35
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;tris(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;tris(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 158841258) is 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;tris(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;tris(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;tris(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.Cc1nc2ccccc2nc1-c1[c-]cc(C#N)cc1.Cc1nc2ccccc2nc1-c1[c-]cc(C(F)(F)F)cc1.Cc1nc2ccccc2nc1-c1[c-]cc(Cl)cc1.[Ir].[Ir].[Ir].

What is the InChIKey of 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;tris(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 QJAHGLCAGPPXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N2.C16H10N3.C15H10ClN2.3C5H12O2.3Ir/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;1-10-15(11-6-8-12(16)9-7-11)18-14-5-3-2-4-13(14)17-10;3*1-4(6)3-5(2)7;;;/h2-6,8-9H,1H3;2-8H,1H3;2-6,8-9H,1H3;3*4-7H,3H2,1-2H3;;;/q3*-1;;;;;;.

What are the key properties of 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;tris(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;tris(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 1674.35 g/mol, XLogP of 12.17, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;tris(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 158841258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).