1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;2-phenylquinoline

C35H40IrN3O2 — CID 164783134

IUPAC1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;2-phenylquinoline
SMILESCC(O)CC(C)O.[Ir+3].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1N1C=CN(C2CCCCC2)[CH-]1
InChIInChI=1S/C15H18N2.C15H10N.C5H12O2.Ir/c1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-4(6)3-5(2)7;/h1,3-4,7,11-13,15H,2,5-6,9-10H2;1-6,8-11H;4-7H,3H2,1-2H3;/q-2;-1;;+3
InChIKeyKKGKDAZQVDNFHA-UHFFFAOYSA-N
MW726.94 g/mol
LogP7.37
Rot. Bonds5

About 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;2-phenylquinoline

1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;2-phenylquinoline (PubChem CID 164783134) has the molecular formula C35H40IrN3O2 and a molecular weight of 726.94 g/mol. Its IUPAC name is 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;2-phenylquinoline.

Molecular Properties

Compound Name1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;2-phenylquinoline
PubChem CID164783134
Molecular FormulaC35H40IrN3O2
Molecular Weight726.94 g/mol
Exact Mass727.27
IUPAC Name1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;2-phenylquinoline
SMILESCC(O)CC(C)O.[Ir+3].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1N1C=CN(C2CCCCC2)[CH-]1
InChIInChI=1S/C15H18N2.C15H10N.C5H12O2.Ir/c1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-4(6)3-5(2)7;/h1,3-4,7,11-13,15H,2,5-6,9-10H2;1-6,8-11H;4-7H,3H2,1-2H3;/q-2;-1;;+3
InChIKeyKKGKDAZQVDNFHA-UHFFFAOYSA-N
XLogP7.37
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.94
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4,4-dimethylcyclohexyl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline
CID 164783140
1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);3-phenyl-1,2-benzoxazole
CID 153493038
7-(4-cyclohexylphenyl)-1-phenylisoquinoline;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol
CID 156674471
butan-2-ol;iridium;2-phenylquinoline
CID 155610243
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
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
1-(2,3-dimethylbutan-2-yl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline
CID 164783114
carbanide;2-phenylquinoline;platinum
CID 21044184
iridium(3+);1-(3-methylpentan-3-yl)-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol;1-phenylisoquinoline
CID 164783102
carbanide;iridium;2-phenylquinoline;yttrium
CID 59824492
6-cyclohexyl-3-phenylisoquinoline;bis(7-cyclohexyl-3-phenylisoquinoline);tris(iridium(3+));1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;bis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);tris(pentane-2,4-diol)
CID 160772983
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

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;2-phenylquinoline?
The IUPAC name of 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;2-phenylquinoline (CID 164783134) is 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;2-phenylquinoline.
What is the SMILES notation for 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;2-phenylquinoline?
The canonical SMILES for 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;2-phenylquinoline is CC(O)CC(C)O.[Ir+3].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1N1C=CN(C2CCCCC2)[CH-]1.
What is the InChIKey of 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;2-phenylquinoline?
The InChIKey is KKGKDAZQVDNFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2.C15H10N.C5H12O2.Ir/c1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-4(6)3-5(2)7;/h1,3-4,7,11-13,15H,2,5-6,9-10H2;1-6,8-11H;4-7H,3H2,1-2H3;/q-2;-1;;+3.
What are the key properties of 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;2-phenylquinoline?
1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;2-phenylquinoline has a molecular weight of 726.94 g/mol, XLogP of 7.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;2-phenylquinoline is sourced from PubChem (CID 164783134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).