4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;pentakis(iridium);4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide

C111H88Ir5N15S5-5 — CID 158966366

About 4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;pentakis(iridium);4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide

4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;pentakis(iridium);4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide (PubChem CID 158966366) has the molecular formula C111H88Ir5N15S5-5 and a molecular weight of 2753.45 g/mol. Its IUPAC name is 4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;pentakis(iridium);4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide.

Molecular Properties

• Compound Name: 4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;pentakis(iridium);4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide
• PubChem CID: 158966366
• Molecular Formula: C111H88Ir5N15S5-5
• Molecular Weight: 2753.45 g/mol
• Exact Mass: 2755.41
• IUPAC Name: 4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;pentakis(iridium);4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide
• SMILES: CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]ccc2scnc12.Cc1cc(-c2ccccc2)cc(C)c1-n1ccnc1-c1[c-]ccc2scnc12.Cc1cc(C)c(-n2ccnc2-c2[c-]ccc3scnc23)c(C)c1.Cc1cccc(C)c1-n1ccnc1-c1[c-]ccc2scnc12.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2scnc2c1-c1nccn1-c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C28H18N3S.C24H18N3S.C22H22N3S.C19H16N3S.C18H14N3S.5Ir/c1-3-9-20(10-4-1)22-13-7-14-23(21-11-5-2-6-12-21)27(22)31-18-17-29-28(31)24-15-8-16-25-26(24)30-19-32-25;1-16-13-19(18-7-4-3-5-8-18)14-17(2)23(16)27-12-11-25-24(27)20-9-6-10-21-22(20)26-15-28-21;1-14(2)16-7-5-8-17(15(3)4)21(16)25-12-11-23-22(25)18-9-6-10-19-20(18)24-13-26-19;1-12-9-13(2)18(14(3)10-12)22-8-7-20-19(22)15-5-4-6-16-17(15)21-11-23-16;1-12-5-3-6-13(2)17(12)21-10-9-19-18(21)14-7-4-8-15-16(14)20-11-22-15;;;;;/h1-14,16-19H;3-8,10-15H,1-2H3;5-8,10-15H,1-4H3;4,6-11H,1-3H3;3-6,8-11H,1-2H3;;;;;/q5*-1
• InChIKey: UQBCMBRDFGHQSE-UHFFFAOYSA-N
• XLogP: 29.14
• TPSA: 153.55 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2753.45
LogP ≤ 5	29.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;pentakis(iridium);4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide?

The IUPAC name of 4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;pentakis(iridium);4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide (CID 158966366) is 4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;pentakis(iridium);4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide.

What is the SMILES notation for 4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;pentakis(iridium);4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide?

The canonical SMILES for 4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;pentakis(iridium);4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]ccc2scnc12.Cc1cc(-c2ccccc2)cc(C)c1-n1ccnc1-c1[c-]ccc2scnc12.Cc1cc(C)c(-n2ccnc2-c2[c-]ccc3scnc23)c(C)c1.Cc1cccc(C)c1-n1ccnc1-c1[c-]ccc2scnc12.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2scnc2c1-c1nccn1-c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;pentakis(iridium);4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide?

The InChIKey is UQBCMBRDFGHQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N3S.C24H18N3S.C22H22N3S.C19H16N3S.C18H14N3S.5Ir/c1-3-9-20(10-4-1)22-13-7-14-23(21-11-5-2-6-12-21)27(22)31-18-17-29-28(31)24-15-8-16-25-26(24)30-19-32-25;1-16-13-19(18-7-4-3-5-8-18)14-17(2)23(16)27-12-11-25-24(27)20-9-6-10-21-22(20)26-15-28-21;1-14(2)16-7-5-8-17(15(3)4)21(16)25-12-11-23-22(25)18-9-6-10-19-20(18)24-13-26-19;1-12-9-13(2)18(14(3)10-12)22-8-7-20-19(22)15-5-4-6-16-17(15)21-11-23-16;1-12-5-3-6-13(2)17(12)21-10-9-19-18(21)14-7-4-8-15-16(14)20-11-22-15;;;;;/h1-14,16-19H;3-8,10-15H,1-2H3;5-8,10-15H,1-4H3;4,6-11H,1-3H3;3-6,8-11H,1-2H3;;;;;/q5*-1;;;;;.

What are the key properties of 4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;pentakis(iridium);4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide?

4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;pentakis(iridium);4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide has a molecular weight of 2753.45 g/mol, XLogP of 29.14, 15 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-5H-1,3-benzothiazol-5-ide;pentakis(iridium);4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide is sourced from PubChem (CID 158966366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).