4-[1-(2,6-dimethyl-4-phenylphenyl)tetrazol-5-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;7-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;4-[1-(2,6-diphenylphenyl)tetrazol-5-yl]-2,3-dimethyl-5H-benzimidazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]tetrazol-5-yl]-2-methyl-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-7-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]-6H-1,3-benzoxazol-6-ide

C107H91Ir5N26O2S2-5 — CID 158134294

IUPAC4-[1-(2,6-dimethyl-4-phenylphenyl)tetrazol-5-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;7-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;4-[1-(2,6-diphenylphenyl)tetrazol-5-yl]-2,3-dimethyl-5H-benzimidazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]tetrazol-5-yl]-2-methyl-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-7-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]-6H-1,3-benzoxazol-6-ide
SMILESCc1cc(C)c(-n2nnnc2-c2[c-]ccc3nc(C)oc23)c(C)c1.Cc1nc2c(-c3nnnn3-c3c(C(C)C)cccc3C(C)C)[c-]ccc2o1.Cc1nc2c(-c3nnnn3-c3c(C)cc(-c4ccccc4)cc3C)[c-]ccc2s1.Cc1nc2cc[c-]c(-c3nnnn3-c3c(-c4ccccc4)cccc3-c3ccccc3)c2n1C.Cc1nc2cc[c-]c(-c3nnnn3-c3c(C)cccc3C)c2s1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C28H21N6.C23H18N5S.C21H22N5O.C18H16N5O.C17H14N5S.5Ir/c1-19-29-25-18-10-17-24(27(25)33(19)2)28-30-31-32-34(28)26-22(20-11-5-3-6-12-20)15-9-16-23(26)21-13-7-4-8-14-21;1-14-12-18(17-8-5-4-6-9-17)13-15(2)22(14)28-23(25-26-27-28)19-10-7-11-20-21(19)24-16(3)29-20;1-12(2)15-8-6-9-16(13(3)4)20(15)26-21(23-24-25-26)17-10-7-11-18-19(17)22-14(5)27-18;1-10-8-11(2)16(12(3)9-10)23-18(20-21-22-23)14-6-5-7-15-17(14)24-13(4)19-15;1-10-6-4-7-11(2)15(10)22-17(19-20-21-22)13-8-5-9-14-16(13)23-12(3)18-14;;;;;/h3-16,18H,1-2H3;4-9,11-13H,1-3H3;6-9,11-13H,1-5H3;5,7-9H,1-4H3;4-7,9H,1-3H3;;;;;/q5*-1;;;;;
InChIKeyQKSFWFDSWQDVGE-UHFFFAOYSA-N
MW2798.30 g/mol
LogP22.97
Rot. Bonds15

About 4-[1-(2,6-dimethyl-4-phenylphenyl)tetrazol-5-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;7-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;4-[1-(2,6-diphenylphenyl)tetrazol-5-yl]-2,3-dimethyl-5H-benzimidazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]tetrazol-5-yl]-2-methyl-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-7-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]-6H-1,3-benzoxazol-6-ide

4-[1-(2,6-dimethyl-4-phenylphenyl)tetrazol-5-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;7-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;4-[1-(2,6-diphenylphenyl)tetrazol-5-yl]-2,3-dimethyl-5H-benzimidazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]tetrazol-5-yl]-2-methyl-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-7-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]-6H-1,3-benzoxazol-6-ide (PubChem CID 158134294) has the molecular formula C107H91Ir5N26O2S2-5 and a molecular weight of 2798.30 g/mol. Its IUPAC name is 4-[1-(2,6-dimethyl-4-phenylphenyl)tetrazol-5-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;7-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;4-[1-(2,6-diphenylphenyl)tetrazol-5-yl]-2,3-dimethyl-5H-benzimidazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]tetrazol-5-yl]-2-methyl-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-7-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]-6H-1,3-benzoxazol-6-ide.

Molecular Properties

Compound Name4-[1-(2,6-dimethyl-4-phenylphenyl)tetrazol-5-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;7-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;4-[1-(2,6-diphenylphenyl)tetrazol-5-yl]-2,3-dimethyl-5H-benzimidazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]tetrazol-5-yl]-2-methyl-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-7-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]-6H-1,3-benzoxazol-6-ide
PubChem CID158134294
Molecular FormulaC107H91Ir5N26O2S2-5
Molecular Weight2798.30 g/mol
Exact Mass2800.54
IUPAC Name4-[1-(2,6-dimethyl-4-phenylphenyl)tetrazol-5-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;7-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;4-[1-(2,6-diphenylphenyl)tetrazol-5-yl]-2,3-dimethyl-5H-benzimidazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]tetrazol-5-yl]-2-methyl-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-7-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]-6H-1,3-benzoxazol-6-ide
SMILESCc1cc(C)c(-n2nnnc2-c2[c-]ccc3nc(C)oc23)c(C)c1.Cc1nc2c(-c3nnnn3-c3c(C(C)C)cccc3C(C)C)[c-]ccc2o1.Cc1nc2c(-c3nnnn3-c3c(C)cc(-c4ccccc4)cc3C)[c-]ccc2s1.Cc1nc2cc[c-]c(-c3nnnn3-c3c(-c4ccccc4)cccc3-c3ccccc3)c2n1C.Cc1nc2cc[c-]c(-c3nnnn3-c3c(C)cccc3C)c2s1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C28H21N6.C23H18N5S.C21H22N5O.C18H16N5O.C17H14N5S.5Ir/c1-19-29-25-18-10-17-24(27(25)33(19)2)28-30-31-32-34(28)26-22(20-11-5-3-6-12-20)15-9-16-23(26)21-13-7-4-8-14-21;1-14-12-18(17-8-5-4-6-9-17)13-15(2)22(14)28-23(25-26-27-28)19-10-7-11-20-21(19)24-16(3)29-20;1-12(2)15-8-6-9-16(13(3)4)20(15)26-21(23-24-25-26)17-10-7-11-18-19(17)22-14(5)27-18;1-10-8-11(2)16(12(3)9-10)23-18(20-21-22-23)14-6-5-7-15-17(14)24-13(4)19-15;1-10-6-4-7-11(2)15(10)22-17(19-20-21-22)13-8-5-9-14-16(13)23-12(3)18-14;;;;;/h3-16,18H,1-2H3;4-9,11-13H,1-3H3;6-9,11-13H,1-5H3;5,7-9H,1-4H3;4-7,9H,1-3H3;;;;;/q5*-1;;;;;
InChIKeyQKSFWFDSWQDVGE-UHFFFAOYSA-N
XLogP22.97
TPSA313.66 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds15
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002798.30
LogP ≤ 522.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 4-[1-(2,6-dimethyl-4-phenylphenyl)tetrazol-5-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;7-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;4-[1-(2,6-diphenylphenyl)tetrazol-5-yl]-2,3-dimethyl-5H-benzimidazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]tetrazol-5-yl]-2-methyl-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-7-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]-6H-1,3-benzoxazol-6-ide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,6-dimethyl-4-phenylphenyl)tetrazol-5-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;7-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;4-[1-(2,6-diphenylphenyl)tetrazol-5-yl]-2,3-dimethyl-5H-benzimidazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]tetrazol-5-yl]-2-methyl-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-7-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]-6H-1,3-benzoxazol-6-ide?
The IUPAC name of 4-[1-(2,6-dimethyl-4-phenylphenyl)tetrazol-5-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;7-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;4-[1-(2,6-diphenylphenyl)tetrazol-5-yl]-2,3-dimethyl-5H-benzimidazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]tetrazol-5-yl]-2-methyl-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-7-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]-6H-1,3-benzoxazol-6-ide (CID 158134294) is 4-[1-(2,6-dimethyl-4-phenylphenyl)tetrazol-5-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;7-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;4-[1-(2,6-diphenylphenyl)tetrazol-5-yl]-2,3-dimethyl-5H-benzimidazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]tetrazol-5-yl]-2-methyl-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-7-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]-6H-1,3-benzoxazol-6-ide.
What is the SMILES notation for 4-[1-(2,6-dimethyl-4-phenylphenyl)tetrazol-5-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;7-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;4-[1-(2,6-diphenylphenyl)tetrazol-5-yl]-2,3-dimethyl-5H-benzimidazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]tetrazol-5-yl]-2-methyl-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-7-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]-6H-1,3-benzoxazol-6-ide?
The canonical SMILES for 4-[1-(2,6-dimethyl-4-phenylphenyl)tetrazol-5-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;7-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;4-[1-(2,6-diphenylphenyl)tetrazol-5-yl]-2,3-dimethyl-5H-benzimidazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]tetrazol-5-yl]-2-methyl-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-7-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]-6H-1,3-benzoxazol-6-ide is Cc1cc(C)c(-n2nnnc2-c2[c-]ccc3nc(C)oc23)c(C)c1.Cc1nc2c(-c3nnnn3-c3c(C(C)C)cccc3C(C)C)[c-]ccc2o1.Cc1nc2c(-c3nnnn3-c3c(C)cc(-c4ccccc4)cc3C)[c-]ccc2s1.Cc1nc2cc[c-]c(-c3nnnn3-c3c(-c4ccccc4)cccc3-c3ccccc3)c2n1C.Cc1nc2cc[c-]c(-c3nnnn3-c3c(C)cccc3C)c2s1.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 4-[1-(2,6-dimethyl-4-phenylphenyl)tetrazol-5-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;7-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;4-[1-(2,6-diphenylphenyl)tetrazol-5-yl]-2,3-dimethyl-5H-benzimidazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]tetrazol-5-yl]-2-methyl-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-7-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]-6H-1,3-benzoxazol-6-ide?
The InChIKey is QKSFWFDSWQDVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N6.C23H18N5S.C21H22N5O.C18H16N5O.C17H14N5S.5Ir/c1-19-29-25-18-10-17-24(27(25)33(19)2)28-30-31-32-34(28)26-22(20-11-5-3-6-12-20)15-9-16-23(26)21-13-7-4-8-14-21;1-14-12-18(17-8-5-4-6-9-17)13-15(2)22(14)28-23(25-26-27-28)19-10-7-11-20-21(19)24-16(3)29-20;1-12(2)15-8-6-9-16(13(3)4)20(15)26-21(23-24-25-26)17-10-7-11-18-19(17)22-14(5)27-18;1-10-8-11(2)16(12(3)9-10)23-18(20-21-22-23)14-6-5-7-15-17(14)24-13(4)19-15;1-10-6-4-7-11(2)15(10)22-17(19-20-21-22)13-8-5-9-14-16(13)23-12(3)18-14;;;;;/h3-16,18H,1-2H3;4-9,11-13H,1-3H3;6-9,11-13H,1-5H3;5,7-9H,1-4H3;4-7,9H,1-3H3;;;;;/q5*-1;;;;;.
What are the key properties of 4-[1-(2,6-dimethyl-4-phenylphenyl)tetrazol-5-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;7-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;4-[1-(2,6-diphenylphenyl)tetrazol-5-yl]-2,3-dimethyl-5H-benzimidazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]tetrazol-5-yl]-2-methyl-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-7-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]-6H-1,3-benzoxazol-6-ide?
4-[1-(2,6-dimethyl-4-phenylphenyl)tetrazol-5-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;7-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;4-[1-(2,6-diphenylphenyl)tetrazol-5-yl]-2,3-dimethyl-5H-benzimidazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]tetrazol-5-yl]-2-methyl-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-7-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]-6H-1,3-benzoxazol-6-ide has a molecular weight of 2798.30 g/mol, XLogP of 22.97, 15 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,6-dimethyl-4-phenylphenyl)tetrazol-5-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;7-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;4-[1-(2,6-diphenylphenyl)tetrazol-5-yl]-2,3-dimethyl-5H-benzimidazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]tetrazol-5-yl]-2-methyl-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-7-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]-6H-1,3-benzoxazol-6-ide is sourced from PubChem (CID 158134294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).