4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-3-methyl-2-phenyl-5H-benzimidazol-5-ide;pentakis(iridium);2-(2-methyl-5H-1,3-benzothiazol-5-id-4-yl)-1,3-oxazole;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzoxazol-5-ide;4-(1,3-oxazol-2-yl)-5H-1,3-benzoxazol-5-ide

C68H47Ir5N12O4S4-5 — CID 158736693

IUPAC4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-3-methyl-2-phenyl-5H-benzimidazol-5-ide;pentakis(iridium);2-(2-methyl-5H-1,3-benzothiazol-5-id-4-yl)-1,3-oxazole;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzoxazol-5-ide;4-(1,3-oxazol-2-yl)-5H-1,3-benzoxazol-5-ide
SMILESCc1cccc(C)c1-n1ccnc1-c1[c-]ccc2nc(-c3ccccc3)n(C)c12.Cc1nc2c(-c3ncco3)[c-]ccc2s1.Cc1nc2c(-c3nccs3)[c-]ccc2o1.Cc1nc2c(-c3nccs3)[c-]ccc2s1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ocnc2c1-c1ncco1
InChIInChI=1S/C25H21N4.2C11H7N2OS.C11H7N2S2.C10H5N2O2.5Ir/c1-17-9-7-10-18(2)22(17)29-16-15-26-25(29)20-13-8-14-21-23(20)28(3)24(27-21)19-11-5-4-6-12-19;1-7-13-10-8(11-12-5-6-15-11)3-2-4-9(10)14-7;2*1-7-13-10-8(11-12-5-6-14-11)3-2-4-9(10)15-7;1-2-7(10-11-4-5-13-10)9-8(3-1)14-6-12-9;;;;;/h4-12,14-16H,1-3H3;3*2,4-6H,1H3;1,3-6H;;;;;/q5*-1;;;;;
InChIKeyLVGKMFSJKAZXLI-UHFFFAOYSA-N
MW2185.56 g/mol
LogP17.43
Rot. Bonds7

About 4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-3-methyl-2-phenyl-5H-benzimidazol-5-ide;pentakis(iridium);2-(2-methyl-5H-1,3-benzothiazol-5-id-4-yl)-1,3-oxazole;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzoxazol-5-ide;4-(1,3-oxazol-2-yl)-5H-1,3-benzoxazol-5-ide

4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-3-methyl-2-phenyl-5H-benzimidazol-5-ide;pentakis(iridium);2-(2-methyl-5H-1,3-benzothiazol-5-id-4-yl)-1,3-oxazole;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzoxazol-5-ide;4-(1,3-oxazol-2-yl)-5H-1,3-benzoxazol-5-ide (PubChem CID 158736693) has the molecular formula C68H47Ir5N12O4S4-5 and a molecular weight of 2185.56 g/mol. Its IUPAC name is 4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-3-methyl-2-phenyl-5H-benzimidazol-5-ide;pentakis(iridium);2-(2-methyl-5H-1,3-benzothiazol-5-id-4-yl)-1,3-oxazole;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzoxazol-5-ide;4-(1,3-oxazol-2-yl)-5H-1,3-benzoxazol-5-ide.

Molecular Properties

Compound Name4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-3-methyl-2-phenyl-5H-benzimidazol-5-ide;pentakis(iridium);2-(2-methyl-5H-1,3-benzothiazol-5-id-4-yl)-1,3-oxazole;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzoxazol-5-ide;4-(1,3-oxazol-2-yl)-5H-1,3-benzoxazol-5-ide
PubChem CID158736693
Molecular FormulaC68H47Ir5N12O4S4-5
Molecular Weight2185.56 g/mol
Exact Mass2188.09
IUPAC Name4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-3-methyl-2-phenyl-5H-benzimidazol-5-ide;pentakis(iridium);2-(2-methyl-5H-1,3-benzothiazol-5-id-4-yl)-1,3-oxazole;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzoxazol-5-ide;4-(1,3-oxazol-2-yl)-5H-1,3-benzoxazol-5-ide
SMILESCc1cccc(C)c1-n1ccnc1-c1[c-]ccc2nc(-c3ccccc3)n(C)c12.Cc1nc2c(-c3ncco3)[c-]ccc2s1.Cc1nc2c(-c3nccs3)[c-]ccc2o1.Cc1nc2c(-c3nccs3)[c-]ccc2s1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ocnc2c1-c1ncco1
InChIInChI=1S/C25H21N4.2C11H7N2OS.C11H7N2S2.C10H5N2O2.5Ir/c1-17-9-7-10-18(2)22(17)29-16-15-26-25(29)20-13-8-14-21-23(20)28(3)24(27-21)19-11-5-4-6-12-19;1-7-13-10-8(11-12-5-6-15-11)3-2-4-9(10)14-7;2*1-7-13-10-8(11-12-5-6-14-11)3-2-4-9(10)15-7;1-2-7(10-11-4-5-13-10)9-8(3-1)14-6-12-9;;;;;/h4-12,14-16H,1-3H3;3*2,4-6H,1H3;1,3-6H;;;;;/q5*-1;;;;;
InChIKeyLVGKMFSJKAZXLI-UHFFFAOYSA-N
XLogP17.43
TPSA191.32 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds7
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002185.56
LogP ≤ 517.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-3-methyl-2-phenyl-5H-benzimidazol-5-ide;pentakis(iridium);2-(2-methyl-5H-1,3-benzothiazol-5-id-4-yl)-1,3-oxazole;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzoxazol-5-ide;4-(1,3-oxazol-2-yl)-5H-1,3-benzoxazol-5-ide with MolForge

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Related Compounds

5-[1-(3,5-diisocyanophenyl)imidazol-2-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;pentakis(iridium);2-methyl-6-[1-(3-methylphenyl)imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;2-methyl-5-(1,3-oxazol-2-yl)-6H-1,3-benzoxazol-6-ide;2-methyl-5-(1,3-thiazol-2-yl)-6H-1,3-benzoxazol-6-ide;trimethyl-[2-[2-(2-methyl-6H-1,3-benzoxazol-6-id-5-yl)imidazol-1-yl]phenyl]silane
CID 157154241
4,5-Dimethylfuro[3,2-b]pyrrole;4-(2,6-dimethylphenyl)-1,2,5-trimethylpyrrolo[3,2-b]pyrrole;4,5-dimethylpyrrolo[3,2-d][1,3]oxazole;4,5-dimethylpyrrolo[2,3-d][1,3]thiazole;1,2-dimethyl-4,5,6,7-tetrahydroindole;5,6-dimethylthieno[2,3-b]pyrrole;3,4,5-trimethyl-2-phenylpyrrolo[2,3-d]imidazole
CID 157329928
1-methyl-2-[(E)-prop-1-enyl]pyrrole;[(E)-prop-1-enyl]benzene;2-[(E)-prop-1-enyl]furan;2-[(E)-prop-1-enyl]-1,3-oxazole;2-[(E)-prop-1-enyl]pyrazine;4-[(E)-prop-1-enyl]pyridine;2-[(E)-prop-1-enyl]pyrimidine;2-[(E)-prop-1-enyl]-1,3-thiazole;5-[(E)-prop-1-enyl]-1,2-thiazole;2-[(E)-prop-1-enyl]thiophene;2-[(E)-prop-1-enyl]-1,3,5-triazine
CID 157536369
7-[1-(2,6-dimethylphenyl)imidazol-2-yl]-6H-1,3-benzothiazol-6-ide;7-[1-(2,6-dimethylphenyl)imidazol-2-yl]-6H-1,3-benzoxazol-6-ide;4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-3-methyl-5H-benzimidazol-5-ide;bis(5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-2-methyl-6H-1,3-benzoxazol-6-ide);tris(1-(2,6-dimethylphenyl)-2-phenylimidazole);3-[1-(2,6-diphenylphenyl)imidazol-2-yl]benzene-4-ide-1-carbonitrile;3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-4-ide-1-carbonitrile;pentakis(iridium)
CID 157710438
bis(5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-6H-1,3-benzothiazol-6-ide);tetrakis(5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-6H-1,3-benzoxazol-6-ide);bis(5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-2-methyl-6H-1,3-benzoxazol-6-ide);5-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-6H-1,3-benzoxazol-6-ide;pentakis(iridium);5-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-1,3-benzoxazol-6-ide
CID 157807765
2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]imidazole;7-[1-(2,6-dimethylphenyl)imidazol-2-yl]-6H-1,3-benzothiazol-6-ide;7-[1-(2,6-dimethylphenyl)imidazol-2-yl]-6H-1,3-benzoxazol-6-ide;4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-3-methyl-5H-benzimidazol-5-ide;5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;tetrakis(1-(2,6-dimethylphenyl)-2-phenylimidazole);pentakis(iridium);2-methyl-5-[1-[4-methyl-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-6H-1,3-benzoxazol-6-ide
CID 157987620
2,7-dimethyl-4-(5-methyl-1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]-4-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]oxazolo[5,4-b]pyridin-6-id-7-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;2-methyl-7-(1,3-oxazol-2-yl)-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide
CID 158106558
ethane;2-methylfuran;3-methylfuran;1-methylimidazole;2-methyl-1,3-oxazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;1-methylpyrrole;2-methyl-1H-pyrrole;3-methyl-1H-pyrrole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;toluene
CID 158475356
5-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-fluoro-6H-[1,3]thiazolo[4,5-b]pyrazin-6-ide;2,4-dimethyl-5-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-1,3-benzothiazol-6-ide;6-[1-[2,6-di(propan-2-yl)phenyl]-5-methylimidazol-2-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]thiazolo[4,5-b]pyrazin-6-id-5-yl)-1,3-oxazole;2-methyl-6-(1,3-thiazol-2-yl)-5H-[1,3]thiazolo[5,4-b]pyridin-5-ide
CID 158638888
Bis(4,5-dimethyl-2-propan-2-yl-1,3-oxazole);1,4-dimethyl-2-propan-2-ylpyrrole;bis(4,5-dimethyl-2-propan-2-yl-1,3-thiazole);ethane;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-methyl-2-propan-2-ylfuran;4-methyl-2-propan-2-ylthiophene;bis(1,4,5-trimethyl-2-propan-2-ylimidazole)
CID 159005479
2-[(E)-2-(furan-2-yl)ethenyl]furan;1-methyl-2-[(E)-prop-1-enyl]imidazole;2-[(E)-2-(1,3-oxazol-2-yl)ethenyl]-1,3-oxazole;2-[(E)-2-pyrazin-2-ylethenyl]pyrazine;4-[(E)-2-pyridin-4-ylethenyl]pyridine;2-[(E)-2-pyrimidin-2-ylethenyl]pyrimidine;(E)-stilbene;2-[(E)-2-(1,3-thiazol-2-yl)ethenyl]-1,3-thiazole;2-[(E)-2-thiophen-2-ylethenyl]thiophene;2-[(E)-2-(1,3,5-triazin-2-yl)ethenyl]-1,3,5-triazine
CID 159160289
4-[1-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(1-methylimidazol-2-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(1-phenylimidazol-2-yl)-5H-benzimidazol-5-ide;4-[1-(2-methylpropyl)imidazol-2-yl]-5H-1,3-benzoxazol-5-ide;4-[1-(2-phenylphenyl)imidazol-2-yl]-5H-1,3-benzothiazol-5-ide
CID 159249819

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-3-methyl-2-phenyl-5H-benzimidazol-5-ide;pentakis(iridium);2-(2-methyl-5H-1,3-benzothiazol-5-id-4-yl)-1,3-oxazole;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzoxazol-5-ide;4-(1,3-oxazol-2-yl)-5H-1,3-benzoxazol-5-ide?
The IUPAC name of 4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-3-methyl-2-phenyl-5H-benzimidazol-5-ide;pentakis(iridium);2-(2-methyl-5H-1,3-benzothiazol-5-id-4-yl)-1,3-oxazole;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzoxazol-5-ide;4-(1,3-oxazol-2-yl)-5H-1,3-benzoxazol-5-ide (CID 158736693) is 4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-3-methyl-2-phenyl-5H-benzimidazol-5-ide;pentakis(iridium);2-(2-methyl-5H-1,3-benzothiazol-5-id-4-yl)-1,3-oxazole;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzoxazol-5-ide;4-(1,3-oxazol-2-yl)-5H-1,3-benzoxazol-5-ide.
What is the SMILES notation for 4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-3-methyl-2-phenyl-5H-benzimidazol-5-ide;pentakis(iridium);2-(2-methyl-5H-1,3-benzothiazol-5-id-4-yl)-1,3-oxazole;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzoxazol-5-ide;4-(1,3-oxazol-2-yl)-5H-1,3-benzoxazol-5-ide?
The canonical SMILES for 4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-3-methyl-2-phenyl-5H-benzimidazol-5-ide;pentakis(iridium);2-(2-methyl-5H-1,3-benzothiazol-5-id-4-yl)-1,3-oxazole;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzoxazol-5-ide;4-(1,3-oxazol-2-yl)-5H-1,3-benzoxazol-5-ide is Cc1cccc(C)c1-n1ccnc1-c1[c-]ccc2nc(-c3ccccc3)n(C)c12.Cc1nc2c(-c3ncco3)[c-]ccc2s1.Cc1nc2c(-c3nccs3)[c-]ccc2o1.Cc1nc2c(-c3nccs3)[c-]ccc2s1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ocnc2c1-c1ncco1.
What is the InChIKey of 4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-3-methyl-2-phenyl-5H-benzimidazol-5-ide;pentakis(iridium);2-(2-methyl-5H-1,3-benzothiazol-5-id-4-yl)-1,3-oxazole;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzoxazol-5-ide;4-(1,3-oxazol-2-yl)-5H-1,3-benzoxazol-5-ide?
The InChIKey is LVGKMFSJKAZXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N4.2C11H7N2OS.C11H7N2S2.C10H5N2O2.5Ir/c1-17-9-7-10-18(2)22(17)29-16-15-26-25(29)20-13-8-14-21-23(20)28(3)24(27-21)19-11-5-4-6-12-19;1-7-13-10-8(11-12-5-6-15-11)3-2-4-9(10)14-7;2*1-7-13-10-8(11-12-5-6-14-11)3-2-4-9(10)15-7;1-2-7(10-11-4-5-13-10)9-8(3-1)14-6-12-9;;;;;/h4-12,14-16H,1-3H3;3*2,4-6H,1H3;1,3-6H;;;;;/q5*-1;;;;;.
What are the key properties of 4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-3-methyl-2-phenyl-5H-benzimidazol-5-ide;pentakis(iridium);2-(2-methyl-5H-1,3-benzothiazol-5-id-4-yl)-1,3-oxazole;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzoxazol-5-ide;4-(1,3-oxazol-2-yl)-5H-1,3-benzoxazol-5-ide?
4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-3-methyl-2-phenyl-5H-benzimidazol-5-ide;pentakis(iridium);2-(2-methyl-5H-1,3-benzothiazol-5-id-4-yl)-1,3-oxazole;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzoxazol-5-ide;4-(1,3-oxazol-2-yl)-5H-1,3-benzoxazol-5-ide has a molecular weight of 2185.56 g/mol, XLogP of 17.43, 7 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]-3-methyl-2-phenyl-5H-benzimidazol-5-ide;pentakis(iridium);2-(2-methyl-5H-1,3-benzothiazol-5-id-4-yl)-1,3-oxazole;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;2-methyl-4-(1,3-thiazol-2-yl)-5H-1,3-benzoxazol-5-ide;4-(1,3-oxazol-2-yl)-5H-1,3-benzoxazol-5-ide is sourced from PubChem (CID 158736693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).