1-(2,3-dimethylbutan-2-yl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline

C35H42IrN3O2 — CID 164783114

IUPAC1-(2,3-dimethylbutan-2-yl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline
SMILESCC(C)C(C)(C)N1C=CN(c2[c-]cccc2)[CH-]1.CC(O)CC(C)O.[Ir+3].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H20N2.C15H10N.C5H12O2.Ir/c1-13(2)15(3,4)17-11-10-16(12-17)14-8-6-5-7-9-14;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-4(6)3-5(2)7;/h5-8,10-13H,1-4H3;1-7,9-11H;4-7H,3H2,1-2H3;/q-2;-1;;+3
InChIKeyOQJLZMHBCIQNMD-UHFFFAOYSA-N
MW728.96 g/mol
LogP7.47
Rot. Bonds6

About 1-(2,3-dimethylbutan-2-yl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline

1-(2,3-dimethylbutan-2-yl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline (PubChem CID 164783114) has the molecular formula C35H42IrN3O2 and a molecular weight of 728.96 g/mol. Its IUPAC name is 1-(2,3-dimethylbutan-2-yl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline.

Molecular Properties

Compound Name1-(2,3-dimethylbutan-2-yl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline
PubChem CID164783114
Molecular FormulaC35H42IrN3O2
Molecular Weight728.96 g/mol
Exact Mass729.29
IUPAC Name1-(2,3-dimethylbutan-2-yl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline
SMILESCC(C)C(C)(C)N1C=CN(c2[c-]cccc2)[CH-]1.CC(O)CC(C)O.[Ir+3].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H20N2.C15H10N.C5H12O2.Ir/c1-13(2)15(3,4)17-11-10-16(12-17)14-8-6-5-7-9-14;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-4(6)3-5(2)7;/h5-8,10-13H,1-4H3;1-7,9-11H;4-7H,3H2,1-2H3;/q-2;-1;;+3
InChIKeyOQJLZMHBCIQNMD-UHFFFAOYSA-N
XLogP7.47
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.96
LogP ≤ 57.47
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

iridium(3+);1-(3-methylpentan-3-yl)-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol;1-phenylisoquinoline
CID 164783102
1-(4,4-dimethylcyclohexyl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline
CID 164783140
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
7-(4-cyclohexylphenyl)-1-phenylisoquinoline;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol
CID 156674471
bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium);methane;octakis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);bis(1-phenylisoquinoline)
CID 161395036
1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;2-phenylquinoline
CID 164783134
1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline
CID 102348703
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
iridium;pentane-2,4-diol;1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline
CID 58841512
5,5-dimethylhexane-2,4-diol;iridium;2-methyl-3-phenylpyrazine
CID 59844775
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
(Z)-4-hydroxypent-3-en-2-one;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;1-phenylisoquinoline
CID 156674454

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylbutan-2-yl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline?
The IUPAC name of 1-(2,3-dimethylbutan-2-yl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline (CID 164783114) is 1-(2,3-dimethylbutan-2-yl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline.
What is the SMILES notation for 1-(2,3-dimethylbutan-2-yl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline?
The canonical SMILES for 1-(2,3-dimethylbutan-2-yl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline is CC(C)C(C)(C)N1C=CN(c2[c-]cccc2)[CH-]1.CC(O)CC(C)O.[Ir+3].[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of 1-(2,3-dimethylbutan-2-yl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline?
The InChIKey is OQJLZMHBCIQNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2.C15H10N.C5H12O2.Ir/c1-13(2)15(3,4)17-11-10-16(12-17)14-8-6-5-7-9-14;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-4(6)3-5(2)7;/h5-8,10-13H,1-4H3;1-7,9-11H;4-7H,3H2,1-2H3;/q-2;-1;;+3.
What are the key properties of 1-(2,3-dimethylbutan-2-yl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline?
1-(2,3-dimethylbutan-2-yl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline has a molecular weight of 728.96 g/mol, XLogP of 7.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylbutan-2-yl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline is sourced from PubChem (CID 164783114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).