bis(5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-6H-1,3-benzoxazol-6-ide);5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;4-(2,6-dimethylphenyl)-1-phenylpyrazole;1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triaza-3-azoniacyclopenta-2,3-diene;5-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-6H-1,3-benzoxazol-6-ide;tetrakis(iridium);1-phenylpyrazole;3-pyrazol-1-ylbenzene-4-ide-1-carbonitrile

C128H108Ir4N23O4-7 — CID 158078573

IUPACbis(5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-6H-1,3-benzoxazol-6-ide);5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;4-(2,6-dimethylphenyl)-1-phenylpyrazole;1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triaza-3-azoniacyclopenta-2,3-diene;5-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-6H-1,3-benzoxazol-6-ide;tetrakis(iridium);1-phenylpyrazole;3-pyrazol-1-ylbenzene-4-ide-1-carbonitrile
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cc2ocnc2c1.Cc1cccc(C)c1-c1cnn(-c2[c-]cccc2)c1.Cc1cccc(C)c1-n1ccnc1-c1[c-]cc2ocnc2c1.Cc1cccc(C)c1-n1ccnc1-c1[c-]cc2ocnc2c1.Cc1cccc(C)c1N1N=[N+]=NC1c1[c-]cccc1.Cc1nc2cc(-c3nccn3-c3c(C)cccc3C)[c-]cc2o1.N#Cc1cc[c-]c(-n2cccn2)c1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-n1cccn1
InChIInChI=1S/C22H22N3O.C19H16N3O.2C18H14N3O.C17H15N2.C15H14N4.C10H6N3.C9H7N2.4Ir/c1-14(2)17-6-5-7-18(15(3)4)21(17)25-11-10-23-22(25)16-8-9-20-19(12-16)24-13-26-20;1-12-5-4-6-13(2)18(12)22-10-9-20-19(22)15-7-8-17-16(11-15)21-14(3)23-17;2*1-12-4-3-5-13(2)17(12)21-9-8-19-18(21)14-6-7-16-15(10-14)20-11-22-16;1-13-7-6-8-14(2)17(13)15-11-18-19(12-15)16-9-4-3-5-10-16;1-11-7-6-8-12(2)14(11)19-15(16-17-18-19)13-9-4-3-5-10-13;11-8-9-3-1-4-10(7-9)13-6-2-5-12-13;1-2-5-9(6-3-1)11-8-4-7-10-11;;;;/h5-7,9-15H,1-4H3;4-6,8-11H,1-3H3;2*3-5,7-11H,1-2H3;3-9,11-12H,1-2H3;3-9,15H,1-2H3;1-3,5-7H;1-5,7-8H;;;;/q5*-1;;2*-1;;;;
InChIKeyGWXXSOKSWOOSLD-UHFFFAOYSA-N
MW2801.30 g/mol
LogP29.00
Rot. Bonds16

About bis(5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-6H-1,3-benzoxazol-6-ide);5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;4-(2,6-dimethylphenyl)-1-phenylpyrazole;1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triaza-3-azoniacyclopenta-2,3-diene;5-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-6H-1,3-benzoxazol-6-ide;tetrakis(iridium);1-phenylpyrazole;3-pyrazol-1-ylbenzene-4-ide-1-carbonitrile

bis(5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-6H-1,3-benzoxazol-6-ide);5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;4-(2,6-dimethylphenyl)-1-phenylpyrazole;1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triaza-3-azoniacyclopenta-2,3-diene;5-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-6H-1,3-benzoxazol-6-ide;tetrakis(iridium);1-phenylpyrazole;3-pyrazol-1-ylbenzene-4-ide-1-carbonitrile (PubChem CID 158078573) has the molecular formula C128H108Ir4N23O4-7 and a molecular weight of 2801.30 g/mol. Its IUPAC name is bis(5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-6H-1,3-benzoxazol-6-ide);5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;4-(2,6-dimethylphenyl)-1-phenylpyrazole;1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triaza-3-azoniacyclopenta-2,3-diene;5-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-6H-1,3-benzoxazol-6-ide;tetrakis(iridium);1-phenylpyrazole;3-pyrazol-1-ylbenzene-4-ide-1-carbonitrile.

Molecular Properties

Compound Namebis(5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-6H-1,3-benzoxazol-6-ide);5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;4-(2,6-dimethylphenyl)-1-phenylpyrazole;1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triaza-3-azoniacyclopenta-2,3-diene;5-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-6H-1,3-benzoxazol-6-ide;tetrakis(iridium);1-phenylpyrazole;3-pyrazol-1-ylbenzene-4-ide-1-carbonitrile
PubChem CID158078573
Molecular FormulaC128H108Ir4N23O4-7
Molecular Weight2801.30 g/mol
Exact Mass2802.75
IUPAC Namebis(5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-6H-1,3-benzoxazol-6-ide);5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;4-(2,6-dimethylphenyl)-1-phenylpyrazole;1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triaza-3-azoniacyclopenta-2,3-diene;5-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-6H-1,3-benzoxazol-6-ide;tetrakis(iridium);1-phenylpyrazole;3-pyrazol-1-ylbenzene-4-ide-1-carbonitrile
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cc2ocnc2c1.Cc1cccc(C)c1-c1cnn(-c2[c-]cccc2)c1.Cc1cccc(C)c1-n1ccnc1-c1[c-]cc2ocnc2c1.Cc1cccc(C)c1-n1ccnc1-c1[c-]cc2ocnc2c1.Cc1cccc(C)c1N1N=[N+]=NC1c1[c-]cccc1.Cc1nc2cc(-c3nccn3-c3c(C)cccc3C)[c-]cc2o1.N#Cc1cc[c-]c(-n2cccn2)c1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-n1cccn1
InChIInChI=1S/C22H22N3O.C19H16N3O.2C18H14N3O.C17H15N2.C15H14N4.C10H6N3.C9H7N2.4Ir/c1-14(2)17-6-5-7-18(15(3)4)21(17)25-11-10-23-22(25)16-8-9-20-19(12-16)24-13-26-20;1-12-5-4-6-13(2)18(12)22-10-9-20-19(22)15-7-8-17-16(11-15)21-14(3)23-17;2*1-12-4-3-5-13(2)17(12)21-9-8-19-18(21)14-6-7-16-15(10-14)20-11-22-16;1-13-7-6-8-14(2)17(13)15-11-18-19(12-15)16-9-4-3-5-10-16;1-11-7-6-8-12(2)14(11)19-15(16-17-18-19)13-9-4-3-5-10-13;11-8-9-3-1-4-10(7-9)13-6-2-5-12-13;1-2-5-9(6-3-1)11-8-4-7-10-11;;;;/h5-7,9-15H,1-4H3;4-6,8-11H,1-3H3;2*3-5,7-11H,1-2H3;3-9,11-12H,1-2H3;3-9,15H,1-2H3;1-3,5-7H;1-5,7-8H;;;;/q5*-1;;2*-1;;;;
InChIKeyGWXXSOKSWOOSLD-UHFFFAOYSA-N
XLogP29.00
TPSA294.71 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds16
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002801.30
LogP ≤ 529.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze bis(5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-6H-1,3-benzoxazol-6-ide);5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;4-(2,6-dimethylphenyl)-1-phenylpyrazole;1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triaza-3-azoniacyclopenta-2,3-diene;5-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-6H-1,3-benzoxazol-6-ide;tetrakis(iridium);1-phenylpyrazole;3-pyrazol-1-ylbenzene-4-ide-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-6H-1,3-benzoxazol-6-ide);5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;4-(2,6-dimethylphenyl)-1-phenylpyrazole;1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triaza-3-azoniacyclopenta-2,3-diene;5-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-6H-1,3-benzoxazol-6-ide;tetrakis(iridium);1-phenylpyrazole;3-pyrazol-1-ylbenzene-4-ide-1-carbonitrile?
The IUPAC name of bis(5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-6H-1,3-benzoxazol-6-ide);5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;4-(2,6-dimethylphenyl)-1-phenylpyrazole;1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triaza-3-azoniacyclopenta-2,3-diene;5-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-6H-1,3-benzoxazol-6-ide;tetrakis(iridium);1-phenylpyrazole;3-pyrazol-1-ylbenzene-4-ide-1-carbonitrile (CID 158078573) is bis(5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-6H-1,3-benzoxazol-6-ide);5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;4-(2,6-dimethylphenyl)-1-phenylpyrazole;1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triaza-3-azoniacyclopenta-2,3-diene;5-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-6H-1,3-benzoxazol-6-ide;tetrakis(iridium);1-phenylpyrazole;3-pyrazol-1-ylbenzene-4-ide-1-carbonitrile.
What is the SMILES notation for bis(5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-6H-1,3-benzoxazol-6-ide);5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;4-(2,6-dimethylphenyl)-1-phenylpyrazole;1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triaza-3-azoniacyclopenta-2,3-diene;5-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-6H-1,3-benzoxazol-6-ide;tetrakis(iridium);1-phenylpyrazole;3-pyrazol-1-ylbenzene-4-ide-1-carbonitrile?
The canonical SMILES for bis(5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-6H-1,3-benzoxazol-6-ide);5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;4-(2,6-dimethylphenyl)-1-phenylpyrazole;1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triaza-3-azoniacyclopenta-2,3-diene;5-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-6H-1,3-benzoxazol-6-ide;tetrakis(iridium);1-phenylpyrazole;3-pyrazol-1-ylbenzene-4-ide-1-carbonitrile is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cc2ocnc2c1.Cc1cccc(C)c1-c1cnn(-c2[c-]cccc2)c1.Cc1cccc(C)c1-n1ccnc1-c1[c-]cc2ocnc2c1.Cc1cccc(C)c1-n1ccnc1-c1[c-]cc2ocnc2c1.Cc1cccc(C)c1N1N=[N+]=NC1c1[c-]cccc1.Cc1nc2cc(-c3nccn3-c3c(C)cccc3C)[c-]cc2o1.N#Cc1cc[c-]c(-n2cccn2)c1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-n1cccn1.
What is the InChIKey of bis(5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-6H-1,3-benzoxazol-6-ide);5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;4-(2,6-dimethylphenyl)-1-phenylpyrazole;1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triaza-3-azoniacyclopenta-2,3-diene;5-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-6H-1,3-benzoxazol-6-ide;tetrakis(iridium);1-phenylpyrazole;3-pyrazol-1-ylbenzene-4-ide-1-carbonitrile?
The InChIKey is GWXXSOKSWOOSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N3O.C19H16N3O.2C18H14N3O.C17H15N2.C15H14N4.C10H6N3.C9H7N2.4Ir/c1-14(2)17-6-5-7-18(15(3)4)21(17)25-11-10-23-22(25)16-8-9-20-19(12-16)24-13-26-20;1-12-5-4-6-13(2)18(12)22-10-9-20-19(22)15-7-8-17-16(11-15)21-14(3)23-17;2*1-12-4-3-5-13(2)17(12)21-9-8-19-18(21)14-6-7-16-15(10-14)20-11-22-16;1-13-7-6-8-14(2)17(13)15-11-18-19(12-15)16-9-4-3-5-10-16;1-11-7-6-8-12(2)14(11)19-15(16-17-18-19)13-9-4-3-5-10-13;11-8-9-3-1-4-10(7-9)13-6-2-5-12-13;1-2-5-9(6-3-1)11-8-4-7-10-11;;;;/h5-7,9-15H,1-4H3;4-6,8-11H,1-3H3;2*3-5,7-11H,1-2H3;3-9,11-12H,1-2H3;3-9,15H,1-2H3;1-3,5-7H;1-5,7-8H;;;;/q5*-1;;2*-1;;;;.
What are the key properties of bis(5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-6H-1,3-benzoxazol-6-ide);5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;4-(2,6-dimethylphenyl)-1-phenylpyrazole;1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triaza-3-azoniacyclopenta-2,3-diene;5-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-6H-1,3-benzoxazol-6-ide;tetrakis(iridium);1-phenylpyrazole;3-pyrazol-1-ylbenzene-4-ide-1-carbonitrile?
bis(5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-6H-1,3-benzoxazol-6-ide);5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;4-(2,6-dimethylphenyl)-1-phenylpyrazole;1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triaza-3-azoniacyclopenta-2,3-diene;5-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-6H-1,3-benzoxazol-6-ide;tetrakis(iridium);1-phenylpyrazole;3-pyrazol-1-ylbenzene-4-ide-1-carbonitrile has a molecular weight of 2801.30 g/mol, XLogP of 29.00, 16 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-6H-1,3-benzoxazol-6-ide);5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;4-(2,6-dimethylphenyl)-1-phenylpyrazole;1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triaza-3-azoniacyclopenta-2,3-diene;5-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-6H-1,3-benzoxazol-6-ide;tetrakis(iridium);1-phenylpyrazole;3-pyrazol-1-ylbenzene-4-ide-1-carbonitrile is sourced from PubChem (CID 158078573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).