1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);3-phenyl-1,2-benzoxazole

C28H26IrN3O — CID 153493038

IUPAC1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);3-phenyl-1,2-benzoxazole
SMILES[Ir+3].[c-]1ccccc1-c1noc2ccccc12.[c-]1ccccc1N1C=CN(C2CCCCC2)[CH-]1
InChIInChI=1S/C15H18N2.C13H8NO.Ir/c1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;/h1,3-4,7,11-13,15H,2,5-6,9-10H2;1-6,8-9H;/q-2;-1;+3
InChIKeyJDVZBFZHYLQYQT-UHFFFAOYSA-N
MW612.75 g/mol
LogP6.82
Rot. Bonds3

About 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);3-phenyl-1,2-benzoxazole

1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);3-phenyl-1,2-benzoxazole (PubChem CID 153493038) has the molecular formula C28H26IrN3O and a molecular weight of 612.75 g/mol. Its IUPAC name is 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);3-phenyl-1,2-benzoxazole.

Molecular Properties

Compound Name1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);3-phenyl-1,2-benzoxazole
PubChem CID153493038
Molecular FormulaC28H26IrN3O
Molecular Weight612.75 g/mol
Exact Mass613.17
IUPAC Name1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);3-phenyl-1,2-benzoxazole
SMILES[Ir+3].[c-]1ccccc1-c1noc2ccccc12.[c-]1ccccc1N1C=CN(C2CCCCC2)[CH-]1
InChIInChI=1S/C15H18N2.C13H8NO.Ir/c1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;/h1,3-4,7,11-13,15H,2,5-6,9-10H2;1-6,8-9H;/q-2;-1;+3
InChIKeyJDVZBFZHYLQYQT-UHFFFAOYSA-N
XLogP6.82
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.75
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;2-phenylquinoline
CID 164783134
7-(4-cyclohexylphenyl)-1-phenylisoquinoline;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol
CID 156674471
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol
CID 164783123
3-phenyl-5-[2-(3-phenyl-2H-imidazol-2-id-1-yl)ethyl]-1,2,4-oxadiazole;platinum
CID 153453722
1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium(3+);pentane-2,4-diol
CID 164783127
1-(2,3-dimethylbutan-2-yl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline
CID 164783114
iridium(3+);1-(3-methylpentan-3-yl)-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol;1-phenylisoquinoline
CID 164783102
iridium(3+);1-propan-2-yl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole
CID 153493078
iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol;1-phenyl-6-(3,3,5,5-tetramethylcyclohexyl)isoquinoline
CID 156674459
iridium;3-phenyl-1,2-benzoxazole;4-pyridin-4-ylpyridine-2-carboxylic acid
CID 153493048
3-[2-(1-cyclohexylpiperidin-4-yl)ethoxy]-1,2-benzoxazole
CID 22068269
1-cyclohexyl-5-methyl-2-phenylimidazole;iridium
CID 58162897

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);3-phenyl-1,2-benzoxazole?
The IUPAC name of 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);3-phenyl-1,2-benzoxazole (CID 153493038) is 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);3-phenyl-1,2-benzoxazole.
What is the SMILES notation for 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);3-phenyl-1,2-benzoxazole?
The canonical SMILES for 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);3-phenyl-1,2-benzoxazole is [Ir+3].[c-]1ccccc1-c1noc2ccccc12.[c-]1ccccc1N1C=CN(C2CCCCC2)[CH-]1.
What is the InChIKey of 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);3-phenyl-1,2-benzoxazole?
The InChIKey is JDVZBFZHYLQYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2.C13H8NO.Ir/c1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;/h1,3-4,7,11-13,15H,2,5-6,9-10H2;1-6,8-9H;/q-2;-1;+3.
What are the key properties of 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);3-phenyl-1,2-benzoxazole?
1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);3-phenyl-1,2-benzoxazole has a molecular weight of 612.75 g/mol, XLogP of 6.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);3-phenyl-1,2-benzoxazole is sourced from PubChem (CID 153493038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).