iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol;1-phenyl-6-(3,3,5,5-tetramethylcyclohexyl)isoquinoline

C40H50IrN3O2 — CID 156674459

IUPACiridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol;1-phenyl-6-(3,3,5,5-tetramethylcyclohexyl)isoquinoline
SMILESCC(O)CC(C)O.CC1(C)CC(c2ccc3c(-c4[c-]cccc4)nccc3c2)CC(C)(C)C1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3]
InChIInChI=1S/C25H28N.C10H10N2.C5H12O2.Ir/c1-24(2)15-21(16-25(3,4)17-24)19-10-11-22-20(14-19)12-13-26-23(22)18-8-6-5-7-9-18;1-11-7-8-12(9-11)10-5-3-2-4-6-10;1-4(6)3-5(2)7;/h5-8,10-14,21H,15-17H2,1-4H3;2-5,7-9H,1H3;4-7H,3H2,1-2H3;/q-1;-2;;+3
InChIKeyTZRROLCGTYXWNZ-UHFFFAOYSA-N
MW797.08 g/mol
LogP8.99
Rot. Bonds5

About iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol;1-phenyl-6-(3,3,5,5-tetramethylcyclohexyl)isoquinoline

iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol;1-phenyl-6-(3,3,5,5-tetramethylcyclohexyl)isoquinoline (PubChem CID 156674459) has the molecular formula C40H50IrN3O2 and a molecular weight of 797.08 g/mol. Its IUPAC name is iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol;1-phenyl-6-(3,3,5,5-tetramethylcyclohexyl)isoquinoline.

Molecular Properties

Compound Nameiridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol;1-phenyl-6-(3,3,5,5-tetramethylcyclohexyl)isoquinoline
PubChem CID156674459
Molecular FormulaC40H50IrN3O2
Molecular Weight797.08 g/mol
Exact Mass797.35
IUPAC Nameiridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol;1-phenyl-6-(3,3,5,5-tetramethylcyclohexyl)isoquinoline
SMILESCC(O)CC(C)O.CC1(C)CC(c2ccc3c(-c4[c-]cccc4)nccc3c2)CC(C)(C)C1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3]
InChIInChI=1S/C25H28N.C10H10N2.C5H12O2.Ir/c1-24(2)15-21(16-25(3,4)17-24)19-10-11-22-20(14-19)12-13-26-23(22)18-8-6-5-7-9-18;1-11-7-8-12(9-11)10-5-3-2-4-6-10;1-4(6)3-5(2)7;/h5-8,10-14,21H,15-17H2,1-4H3;2-5,7-9H,1H3;4-7H,3H2,1-2H3;/q-1;-2;;+3
InChIKeyTZRROLCGTYXWNZ-UHFFFAOYSA-N
XLogP8.99
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.08
LogP ≤ 58.99
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

7-(4-cyclohexylphenyl)-1-phenylisoquinoline;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol
CID 156674471
1-(4,4-dimethylcyclohexyl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline
CID 164783140
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
1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;2-phenylquinoline
CID 164783134
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
iridium;6-methyl-1-phenylisoquinoline;2,2,5,5-tetramethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol
CID 170527838
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
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-[(9S)-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-1-phenylisoquinoline;1-phenylisoquinoline
CID 170514294
CID 159319574
CID 159319574
ethane;ethanol;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide;pyridine
CID 162283599

Frequently Asked Questions

What is the IUPAC name of iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol;1-phenyl-6-(3,3,5,5-tetramethylcyclohexyl)isoquinoline?
The IUPAC name of 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) is iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol;1-phenyl-6-(3,3,5,5-tetramethylcyclohexyl)isoquinoline.
What is the SMILES notation for iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol;1-phenyl-6-(3,3,5,5-tetramethylcyclohexyl)isoquinoline?
The canonical SMILES for iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol;1-phenyl-6-(3,3,5,5-tetramethylcyclohexyl)isoquinoline is CC(O)CC(C)O.CC1(C)CC(c2ccc3c(-c4[c-]cccc4)nccc3c2)CC(C)(C)C1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].
What is the InChIKey of iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol;1-phenyl-6-(3,3,5,5-tetramethylcyclohexyl)isoquinoline?
The InChIKey is TZRROLCGTYXWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N.C10H10N2.C5H12O2.Ir/c1-24(2)15-21(16-25(3,4)17-24)19-10-11-22-20(14-19)12-13-26-23(22)18-8-6-5-7-9-18;1-11-7-8-12(9-11)10-5-3-2-4-6-10;1-4(6)3-5(2)7;/h5-8,10-14,21H,15-17H2,1-4H3;2-5,7-9H,1H3;4-7H,3H2,1-2H3;/q-1;-2;;+3.
What are the key properties of iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol;1-phenyl-6-(3,3,5,5-tetramethylcyclohexyl)isoquinoline?
iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol;1-phenyl-6-(3,3,5,5-tetramethylcyclohexyl)isoquinoline has a molecular weight of 797.08 g/mol, XLogP of 8.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol;1-phenyl-6-(3,3,5,5-tetramethylcyclohexyl)isoquinoline is sourced from PubChem (CID 156674459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).