7-(4-cyclohexylphenyl)-1-phenylisoquinoline;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol

C42H46IrN3O2 — CID 156674471

IUPAC7-(4-cyclohexylphenyl)-1-phenylisoquinoline;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol
SMILESCC(O)CC(C)O.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[c-]1ccccc1-c1nccc2ccc(-c3ccc(C4CCCCC4)cc3)cc12
InChIInChI=1S/C27H24N.C10H10N2.C5H12O2.Ir/c1-3-7-20(8-4-1)21-11-13-22(14-12-21)25-16-15-23-17-18-28-27(26(23)19-25)24-9-5-2-6-10-24;1-11-7-8-12(9-11)10-5-3-2-4-6-10;1-4(6)3-5(2)7;/h2,5-6,9,11-20H,1,3-4,7-8H2;2-5,7-9H,1H3;4-7H,3H2,1-2H3;/q-1;-2;;+3
InChIKeyKLEIPOVCHYANGR-UHFFFAOYSA-N
MW817.07 g/mol
LogP9.38
Rot. Bonds6

About 7-(4-cyclohexylphenyl)-1-phenylisoquinoline;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol

7-(4-cyclohexylphenyl)-1-phenylisoquinoline;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol (PubChem CID 156674471) has the molecular formula C42H46IrN3O2 and a molecular weight of 817.07 g/mol. Its IUPAC name is 7-(4-cyclohexylphenyl)-1-phenylisoquinoline;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol.

Molecular Properties

Compound Name7-(4-cyclohexylphenyl)-1-phenylisoquinoline;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol
PubChem CID156674471
Molecular FormulaC42H46IrN3O2
Molecular Weight817.07 g/mol
Exact Mass817.32
IUPAC Name7-(4-cyclohexylphenyl)-1-phenylisoquinoline;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol
SMILESCC(O)CC(C)O.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[c-]1ccccc1-c1nccc2ccc(-c3ccc(C4CCCCC4)cc3)cc12
InChIInChI=1S/C27H24N.C10H10N2.C5H12O2.Ir/c1-3-7-20(8-4-1)21-11-13-22(14-12-21)25-16-15-23-17-18-28-27(26(23)19-25)24-9-5-2-6-10-24;1-11-7-8-12(9-11)10-5-3-2-4-6-10;1-4(6)3-5(2)7;/h2,5-6,9,11-20H,1,3-4,7-8H2;2-5,7-9H,1H3;4-7H,3H2,1-2H3;/q-1;-2;;+3
InChIKeyKLEIPOVCHYANGR-UHFFFAOYSA-N
XLogP9.38
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.07
LogP ≤ 59.38
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-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol;1-phenyl-6-(3,3,5,5-tetramethylcyclohexyl)isoquinoline
CID 156674459
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
7-(4-cyclohexylphenyl)-1-phenylisoquinoline
CID 156674472
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
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
2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;7-methyl-1-phenylisoquinoline
CID 170528573
1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);3-phenyl-1,2-benzoxazole
CID 153493038
iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)
CID 153309687

Frequently Asked Questions

What is the IUPAC name of 7-(4-cyclohexylphenyl)-1-phenylisoquinoline;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol?
The IUPAC name of 7-(4-cyclohexylphenyl)-1-phenylisoquinoline;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol (CID 156674471) is 7-(4-cyclohexylphenyl)-1-phenylisoquinoline;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol.
What is the SMILES notation for 7-(4-cyclohexylphenyl)-1-phenylisoquinoline;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol?
The canonical SMILES for 7-(4-cyclohexylphenyl)-1-phenylisoquinoline;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol is CC(O)CC(C)O.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[c-]1ccccc1-c1nccc2ccc(-c3ccc(C4CCCCC4)cc3)cc12.
What is the InChIKey of 7-(4-cyclohexylphenyl)-1-phenylisoquinoline;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol?
The InChIKey is KLEIPOVCHYANGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N.C10H10N2.C5H12O2.Ir/c1-3-7-20(8-4-1)21-11-13-22(14-12-21)25-16-15-23-17-18-28-27(26(23)19-25)24-9-5-2-6-10-24;1-11-7-8-12(9-11)10-5-3-2-4-6-10;1-4(6)3-5(2)7;/h2,5-6,9,11-20H,1,3-4,7-8H2;2-5,7-9H,1H3;4-7H,3H2,1-2H3;/q-1;-2;;+3.
What are the key properties of 7-(4-cyclohexylphenyl)-1-phenylisoquinoline;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol?
7-(4-cyclohexylphenyl)-1-phenylisoquinoline;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol has a molecular weight of 817.07 g/mol, XLogP of 9.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyclohexylphenyl)-1-phenylisoquinoline;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol is sourced from PubChem (CID 156674471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).