1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium(3+);pentane-2,4-diol

C48H56IrN3O2S — CID 164783127

About 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium(3+);pentane-2,4-diol

1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium(3+);pentane-2,4-diol (PubChem CID 164783127) has the molecular formula C48H56IrN3O2S and a molecular weight of 931.28 g/mol. Its IUPAC name is 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium(3+);pentane-2,4-diol.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium(3+);pentane-2,4-diol
• PubChem CID: 164783127
• Molecular Formula: C48H56IrN3O2S
• Molecular Weight: 931.28 g/mol
• Exact Mass: 931.37
• IUPAC Name: 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium(3+);pentane-2,4-diol
• SMILES: CC(O)CC(C)O.Cc1[c-]c(-c2nccc3c2sc2c4ccc(CC(C)(C)C)cc4ccc32)cc(C)c1.[Ir+3].[c-]1ccccc1N1C=CN(C2CCCCC2)[CH-]1
• InChI: InChI=1S/C28H26NS.C15H18N2.C5H12O2.Ir/c1-17-12-18(2)14-21(13-17)25-27-24(10-11-29-25)23-9-7-20-15-19(16-28(3,4)5)6-8-22(20)26(23)30-27;1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;1-4(6)3-5(2)7;/h6-13,15H,16H2,1-5H3;1,3-4,7,11-13,15H,2,5-6,9-10H2;4-7H,3H2,1-2H3;/q-1;-2;;+3
• InChIKey: LTYJRJKFYORFQQ-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 59.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.28
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium(3+);pentane-2,4-diol?

The IUPAC name of 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium(3+);pentane-2,4-diol (CID 164783127) is 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium(3+);pentane-2,4-diol.

What is the SMILES notation for 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium(3+);pentane-2,4-diol?

The canonical SMILES for 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium(3+);pentane-2,4-diol is CC(O)CC(C)O.Cc1[c-]c(-c2nccc3c2sc2c4ccc(CC(C)(C)C)cc4ccc32)cc(C)c1.[Ir+3].[c-]1ccccc1N1C=CN(C2CCCCC2)[CH-]1.

What is the InChIKey of 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium(3+);pentane-2,4-diol?

The InChIKey is LTYJRJKFYORFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26NS.C15H18N2.C5H12O2.Ir/c1-17-12-18(2)14-21(13-17)25-27-24(10-11-29-25)23-9-7-20-15-19(16-28(3,4)5)6-8-22(20)26(23)30-27;1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;1-4(6)3-5(2)7;/h6-13,15H,16H2,1-5H3;1,3-4,7,11-13,15H,2,5-6,9-10H2;4-7H,3H2,1-2H3;/q-1;-2;;+3.

What are the key properties of 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium(3+);pentane-2,4-diol?

1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium(3+);pentane-2,4-diol has a molecular weight of 931.28 g/mol, XLogP of 11.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium(3+);pentane-2,4-diol is sourced from PubChem (CID 164783127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).