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

C37H44IrN3O2 — CID 164783140

IUPAC1-(4,4-dimethylcyclohexyl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline
SMILESCC(O)CC(C)O.CC1(C)CCC(N2C=CN(c3[c-]cccc3)[CH-]2)CC1.[Ir+3].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C17H22N2.C15H10N.C5H12O2.Ir/c1-17(2)10-8-16(9-11-17)19-13-12-18(14-19)15-6-4-3-5-7-15;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;/h3-6,12-14,16H,8-11H2,1-2H3;1-7,9-11H;4-7H,3H2,1-2H3;/q-2;-1;;+3
InChIKeyAPRVLYNNSXSNMU-UHFFFAOYSA-N
MW754.99 g/mol
LogP8.01
Rot. Bonds5

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

1-(4,4-dimethylcyclohexyl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline (PubChem CID 164783140) has the molecular formula C37H44IrN3O2 and a molecular weight of 754.99 g/mol. Its IUPAC name is 1-(4,4-dimethylcyclohexyl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline.

Molecular Properties

Compound Name1-(4,4-dimethylcyclohexyl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline
PubChem CID164783140
Molecular FormulaC37H44IrN3O2
Molecular Weight754.99 g/mol
Exact Mass755.31
IUPAC Name1-(4,4-dimethylcyclohexyl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline
SMILESCC(O)CC(C)O.CC1(C)CCC(N2C=CN(c3[c-]cccc3)[CH-]2)CC1.[Ir+3].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C17H22N2.C15H10N.C5H12O2.Ir/c1-17(2)10-8-16(9-11-17)19-13-12-18(14-19)15-6-4-3-5-7-15;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;/h3-6,12-14,16H,8-11H2,1-2H3;1-7,9-11H;4-7H,3H2,1-2H3;/q-2;-1;;+3
InChIKeyAPRVLYNNSXSNMU-UHFFFAOYSA-N
XLogP8.01
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.99
LogP ≤ 58.01
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-(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-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol;1-phenyl-6-(3,3,5,5-tetramethylcyclohexyl)isoquinoline
CID 156674459
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
1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);3-phenyl-1,2-benzoxazole
CID 153493038
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-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;1-phenylisoquinoline;2,2,6,6-tetramethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol
CID 170528441
bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium);methane;octakis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);bis(1-phenylisoquinoline)
CID 161395036
(Z)-4-hydroxypent-3-en-2-one;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;1-phenylisoquinoline
CID 156674454
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylcyclohexyl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline?
The IUPAC name of 1-(4,4-dimethylcyclohexyl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline (CID 164783140) is 1-(4,4-dimethylcyclohexyl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline.
What is the SMILES notation for 1-(4,4-dimethylcyclohexyl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline?
The canonical SMILES for 1-(4,4-dimethylcyclohexyl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline is CC(O)CC(C)O.CC1(C)CCC(N2C=CN(c3[c-]cccc3)[CH-]2)CC1.[Ir+3].[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of 1-(4,4-dimethylcyclohexyl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline?
The InChIKey is APRVLYNNSXSNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2.C15H10N.C5H12O2.Ir/c1-17(2)10-8-16(9-11-17)19-13-12-18(14-19)15-6-4-3-5-7-15;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;/h3-6,12-14,16H,8-11H2,1-2H3;1-7,9-11H;4-7H,3H2,1-2H3;/q-2;-1;;+3.
What are the key properties of 1-(4,4-dimethylcyclohexyl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline?
1-(4,4-dimethylcyclohexyl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline has a molecular weight of 754.99 g/mol, XLogP of 8.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylcyclohexyl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline is sourced from PubChem (CID 164783140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).