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

C103H84Ir5N27O2S-5 — CID 158347677

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

6-[1-(2,6-dimethyl-4-phenylphenyl)tetrazol-5-yl]-5H-1,3-benzoxazol-5-ide;5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-6H-1,3-benzoxazol-6-ide;6-[1-(2,6-diphenylphenyl)tetrazol-5-yl]-1-methyl-5H-benzimidazol-5-ide;6-[1-[2,6-di(propan-2-yl)phenyl]tetrazol-5-yl]-3-methyl-5H-benzimidazol-5-ide;pentakis(iridium);5-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]-6H-1,3-benzothiazol-6-ide (PubChem CID 158347677) has the molecular formula C103H84Ir5N27O2S-5 and a molecular weight of 2725.14 g/mol. Its IUPAC name is 6-[1-(2,6-dimethyl-4-phenylphenyl)tetrazol-5-yl]-5H-1,3-benzoxazol-5-ide;5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-6H-1,3-benzoxazol-6-ide;6-[1-(2,6-diphenylphenyl)tetrazol-5-yl]-1-methyl-5H-benzimidazol-5-ide;6-[1-[2,6-di(propan-2-yl)phenyl]tetrazol-5-yl]-3-methyl-5H-benzimidazol-5-ide;pentakis(iridium);5-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]-6H-1,3-benzothiazol-6-ide.

Molecular Properties

• Compound Name: 6-[1-(2,6-dimethyl-4-phenylphenyl)tetrazol-5-yl]-5H-1,3-benzoxazol-5-ide;5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-6H-1,3-benzoxazol-6-ide;6-[1-(2,6-diphenylphenyl)tetrazol-5-yl]-1-methyl-5H-benzimidazol-5-ide;6-[1-[2,6-di(propan-2-yl)phenyl]tetrazol-5-yl]-3-methyl-5H-benzimidazol-5-ide;pentakis(iridium);5-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]-6H-1,3-benzothiazol-6-ide
• PubChem CID: 158347677
• Molecular Formula: C103H84Ir5N27O2S-5
• Molecular Weight: 2725.14 g/mol
• Exact Mass: 2727.52
• IUPAC Name: 6-[1-(2,6-dimethyl-4-phenylphenyl)tetrazol-5-yl]-5H-1,3-benzoxazol-5-ide;5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-6H-1,3-benzoxazol-6-ide;6-[1-(2,6-diphenylphenyl)tetrazol-5-yl]-1-methyl-5H-benzimidazol-5-ide;6-[1-[2,6-di(propan-2-yl)phenyl]tetrazol-5-yl]-3-methyl-5H-benzimidazol-5-ide;pentakis(iridium);5-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]-6H-1,3-benzothiazol-6-ide
• SMILES: CC(C)c1cccc(C(C)C)c1-n1nnnc1-c1[c-]cc2c(c1)ncn2C.Cc1cc(-c2ccccc2)cc(C)c1-n1nnnc1-c1[c-]cc2ncoc2c1.Cc1cc(C)c(-n2nnnc2-c2[c-]cc3scnc3c2)c(C)c1.Cc1cccc(C)c1-n1nnnc1-c1[c-]cc2ocnc2c1.Cn1cnc2c[c-]c(-c3nnnn3-c3c(-c4ccccc4)cccc3-c3ccccc3)cc21.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C27H19N6.C22H16N5O.C21H23N6.C17H14N5S.C16H12N5O.5Ir/c1-32-18-28-24-16-15-21(17-25(24)32)27-29-30-31-33(27)26-22(19-9-4-2-5-10-19)13-8-14-23(26)20-11-6-3-7-12-20;1-14-10-18(16-6-4-3-5-7-16)11-15(2)21(14)27-22(24-25-26-27)17-8-9-19-20(12-17)28-13-23-19;1-13(2)16-7-6-8-17(14(3)4)20(16)27-21(23-24-25-27)15-9-10-19-18(11-15)22-12-26(19)5;1-10-6-11(2)16(12(3)7-10)22-17(19-20-21-22)13-4-5-15-14(8-13)18-9-23-15;1-10-4-3-5-11(2)15(10)21-16(18-19-20-21)12-6-7-14-13(8-12)17-9-22-14;;;;;/h2-14,16-18H,1H3;3-7,9-13H,1-2H3;6-8,10-14H,1-5H3;5-9H,1-3H3;3-5,7-9H,1-2H3;;;;;/q5*-1
• InChIKey: SQPPUXBQONVSLA-UHFFFAOYSA-N
• XLogP: 20.71
• TPSA: 318.59 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 15
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2725.14
LogP ≤ 5	20.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[1-(2,6-dimethyl-4-phenylphenyl)tetrazol-5-yl]-5H-1,3-benzoxazol-5-ide;5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-6H-1,3-benzoxazol-6-ide;6-[1-(2,6-diphenylphenyl)tetrazol-5-yl]-1-methyl-5H-benzimidazol-5-ide;6-[1-[2,6-di(propan-2-yl)phenyl]tetrazol-5-yl]-3-methyl-5H-benzimidazol-5-ide;pentakis(iridium);5-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]-6H-1,3-benzothiazol-6-ide (CID 158347677) is 6-[1-(2,6-dimethyl-4-phenylphenyl)tetrazol-5-yl]-5H-1,3-benzoxazol-5-ide;5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-6H-1,3-benzoxazol-6-ide;6-[1-(2,6-diphenylphenyl)tetrazol-5-yl]-1-methyl-5H-benzimidazol-5-ide;6-[1-[2,6-di(propan-2-yl)phenyl]tetrazol-5-yl]-3-methyl-5H-benzimidazol-5-ide;pentakis(iridium);5-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]-6H-1,3-benzothiazol-6-ide.

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

The canonical SMILES for 6-[1-(2,6-dimethyl-4-phenylphenyl)tetrazol-5-yl]-5H-1,3-benzoxazol-5-ide;5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-6H-1,3-benzoxazol-6-ide;6-[1-(2,6-diphenylphenyl)tetrazol-5-yl]-1-methyl-5H-benzimidazol-5-ide;6-[1-[2,6-di(propan-2-yl)phenyl]tetrazol-5-yl]-3-methyl-5H-benzimidazol-5-ide;pentakis(iridium);5-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]-6H-1,3-benzothiazol-6-ide is CC(C)c1cccc(C(C)C)c1-n1nnnc1-c1[c-]cc2c(c1)ncn2C.Cc1cc(-c2ccccc2)cc(C)c1-n1nnnc1-c1[c-]cc2ncoc2c1.Cc1cc(C)c(-n2nnnc2-c2[c-]cc3scnc3c2)c(C)c1.Cc1cccc(C)c1-n1nnnc1-c1[c-]cc2ocnc2c1.Cn1cnc2c[c-]c(-c3nnnn3-c3c(-c4ccccc4)cccc3-c3ccccc3)cc21.[Ir].[Ir].[Ir].[Ir].[Ir].

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

The InChIKey is SQPPUXBQONVSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N6.C22H16N5O.C21H23N6.C17H14N5S.C16H12N5O.5Ir/c1-32-18-28-24-16-15-21(17-25(24)32)27-29-30-31-33(27)26-22(19-9-4-2-5-10-19)13-8-14-23(26)20-11-6-3-7-12-20;1-14-10-18(16-6-4-3-5-7-16)11-15(2)21(14)27-22(24-25-26-27)17-8-9-19-20(12-17)28-13-23-19;1-13(2)16-7-6-8-17(14(3)4)20(16)27-21(23-24-25-27)15-9-10-19-18(11-15)22-12-26(19)5;1-10-6-11(2)16(12(3)7-10)22-17(19-20-21-22)13-4-5-15-14(8-13)18-9-23-15;1-10-4-3-5-11(2)15(10)21-16(18-19-20-21)12-6-7-14-13(8-12)17-9-22-14;;;;;/h2-14,16-18H,1H3;3-7,9-13H,1-2H3;6-8,10-14H,1-5H3;5-9H,1-3H3;3-5,7-9H,1-2H3;;;;;/q5*-1;;;;;.

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

6-[1-(2,6-dimethyl-4-phenylphenyl)tetrazol-5-yl]-5H-1,3-benzoxazol-5-ide;5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-6H-1,3-benzoxazol-6-ide;6-[1-(2,6-diphenylphenyl)tetrazol-5-yl]-1-methyl-5H-benzimidazol-5-ide;6-[1-[2,6-di(propan-2-yl)phenyl]tetrazol-5-yl]-3-methyl-5H-benzimidazol-5-ide;pentakis(iridium);5-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]-6H-1,3-benzothiazol-6-ide has a molecular weight of 2725.14 g/mol, XLogP of 20.71, 15 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(2,6-dimethyl-4-phenylphenyl)tetrazol-5-yl]-5H-1,3-benzoxazol-5-ide;5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-6H-1,3-benzoxazol-6-ide;6-[1-(2,6-diphenylphenyl)tetrazol-5-yl]-1-methyl-5H-benzimidazol-5-ide;6-[1-[2,6-di(propan-2-yl)phenyl]tetrazol-5-yl]-3-methyl-5H-benzimidazol-5-ide;pentakis(iridium);5-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]-6H-1,3-benzothiazol-6-ide is sourced from PubChem (CID 158347677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).