2-(5H-1,3-benzoxazol-5-id-4-yl)-1-methylimidazole-4-carbonitrile;4-[1-(2,6-dimethylphenyl)-4-methylimidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)-5-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-7-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);7-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide

C102H74F2Ir5N17O4S-5 — CID 159587499

About 2-(5H-1,3-benzoxazol-5-id-4-yl)-1-methylimidazole-4-carbonitrile;4-[1-(2,6-dimethylphenyl)-4-methylimidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)-5-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-7-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);7-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide

2-(5H-1,3-benzoxazol-5-id-4-yl)-1-methylimidazole-4-carbonitrile;4-[1-(2,6-dimethylphenyl)-4-methylimidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)-5-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-7-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);7-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide (PubChem CID 159587499) has the molecular formula C102H74F2Ir5N17O4S-5 and a molecular weight of 2632.98 g/mol. Its IUPAC name is 2-(5H-1,3-benzoxazol-5-id-4-yl)-1-methylimidazole-4-carbonitrile;4-[1-(2,6-dimethylphenyl)-4-methylimidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)-5-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-7-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);7-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide.

Molecular Properties

• Compound Name: 2-(5H-1,3-benzoxazol-5-id-4-yl)-1-methylimidazole-4-carbonitrile;4-[1-(2,6-dimethylphenyl)-4-methylimidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)-5-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-7-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);7-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide
• PubChem CID: 159587499
• Molecular Formula: C102H74F2Ir5N17O4S-5
• Molecular Weight: 2632.98 g/mol
• Exact Mass: 2635.40
• IUPAC Name: 2-(5H-1,3-benzoxazol-5-id-4-yl)-1-methylimidazole-4-carbonitrile;4-[1-(2,6-dimethylphenyl)-4-methylimidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)-5-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-7-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);7-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide
• SMILES: Cc1cc(-c2ccccc2)cc(C)c1-n1c(C)cnc1-c1[c-]ccc2sc(F)nc12.Cc1cc(C)c(-n2ccnc2-c2[c-]ncc3ocnc23)c(C)c1.Cc1cn(-c2c(C)cccc2C)c(-c2[c-]ccc3ocnc23)n1.Cn1cc(C#N)nc1-c1[c-]ccc2ocnc12.Fc1c[c-]c(-c2nccn2-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ncoc12.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C28H17FN3O.C25H19FN3S.C19H16N3O.C18H15N4O.C12H7N4O.5Ir/c29-24-15-14-23(25-27(24)33-18-31-25)28-30-16-17-32(28)26-21(19-8-3-1-4-9-19)12-7-13-22(26)20-10-5-2-6-11-20;1-15-12-19(18-8-5-4-6-9-18)13-16(2)23(15)29-17(3)14-27-24(29)20-10-7-11-21-22(20)28-25(26)30-21;1-12-6-4-7-13(2)18(12)22-10-14(3)21-19(22)15-8-5-9-16-17(15)20-11-23-16;1-11-6-12(2)17(13(3)7-11)22-5-4-20-18(22)14-8-19-9-15-16(14)21-10-23-15;1-16-6-8(5-13)15-12(16)9-3-2-4-10-11(9)14-7-17-10;;;;;/h1-13,15-18H;4-9,11-14H,1-3H3;4-7,9-11H,1-3H3;4-7,9-10H,1-3H3;2,4,6-7H,1H3;;;;;/q5*-1
• InChIKey: HBXNJKHCDLKGOZ-UHFFFAOYSA-N
• XLogP: 23.73
• TPSA: 242.79 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2632.98
LogP ≤ 5	23.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5H-1,3-benzoxazol-5-id-4-yl)-1-methylimidazole-4-carbonitrile;4-[1-(2,6-dimethylphenyl)-4-methylimidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)-5-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-7-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);7-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide?

The IUPAC name of 2-(5H-1,3-benzoxazol-5-id-4-yl)-1-methylimidazole-4-carbonitrile;4-[1-(2,6-dimethylphenyl)-4-methylimidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)-5-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-7-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);7-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide (CID 159587499) is 2-(5H-1,3-benzoxazol-5-id-4-yl)-1-methylimidazole-4-carbonitrile;4-[1-(2,6-dimethylphenyl)-4-methylimidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)-5-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-7-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);7-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide.

What is the SMILES notation for 2-(5H-1,3-benzoxazol-5-id-4-yl)-1-methylimidazole-4-carbonitrile;4-[1-(2,6-dimethylphenyl)-4-methylimidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)-5-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-7-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);7-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide?

The canonical SMILES for 2-(5H-1,3-benzoxazol-5-id-4-yl)-1-methylimidazole-4-carbonitrile;4-[1-(2,6-dimethylphenyl)-4-methylimidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)-5-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-7-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);7-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide is Cc1cc(-c2ccccc2)cc(C)c1-n1c(C)cnc1-c1[c-]ccc2sc(F)nc12.Cc1cc(C)c(-n2ccnc2-c2[c-]ncc3ocnc23)c(C)c1.Cc1cn(-c2c(C)cccc2C)c(-c2[c-]ccc3ocnc23)n1.Cn1cc(C#N)nc1-c1[c-]ccc2ocnc12.Fc1c[c-]c(-c2nccn2-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ncoc12.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 2-(5H-1,3-benzoxazol-5-id-4-yl)-1-methylimidazole-4-carbonitrile;4-[1-(2,6-dimethylphenyl)-4-methylimidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)-5-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-7-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);7-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide?

The InChIKey is HBXNJKHCDLKGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17FN3O.C25H19FN3S.C19H16N3O.C18H15N4O.C12H7N4O.5Ir/c29-24-15-14-23(25-27(24)33-18-31-25)28-30-16-17-32(28)26-21(19-8-3-1-4-9-19)12-7-13-22(26)20-10-5-2-6-11-20;1-15-12-19(18-8-5-4-6-9-18)13-16(2)23(15)29-17(3)14-27-24(29)20-10-7-11-21-22(20)28-25(26)30-21;1-12-6-4-7-13(2)18(12)22-10-14(3)21-19(22)15-8-5-9-16-17(15)20-11-23-16;1-11-6-12(2)17(13(3)7-11)22-5-4-20-18(22)14-8-19-9-15-16(14)21-10-23-15;1-16-6-8(5-13)15-12(16)9-3-2-4-10-11(9)14-7-17-10;;;;;/h1-13,15-18H;4-9,11-14H,1-3H3;4-7,9-11H,1-3H3;4-7,9-10H,1-3H3;2,4,6-7H,1H3;;;;;/q5*-1;;;;;.

What are the key properties of 2-(5H-1,3-benzoxazol-5-id-4-yl)-1-methylimidazole-4-carbonitrile;4-[1-(2,6-dimethylphenyl)-4-methylimidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)-5-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-7-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);7-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide?

2-(5H-1,3-benzoxazol-5-id-4-yl)-1-methylimidazole-4-carbonitrile;4-[1-(2,6-dimethylphenyl)-4-methylimidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)-5-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-7-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);7-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide has a molecular weight of 2632.98 g/mol, XLogP of 23.73, 12 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5H-1,3-benzoxazol-5-id-4-yl)-1-methylimidazole-4-carbonitrile;4-[1-(2,6-dimethylphenyl)-4-methylimidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2,6-dimethyl-4-phenylphenyl)-5-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-diphenylphenyl)imidazol-2-yl]-7-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);7-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide is sourced from PubChem (CID 159587499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).