1-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylisoquinoline;iridium;2-(1-propan-2-ylbenzimidazol-2-yl)phenol

C36H36IrN3O- — CID 170531652

IUPAC1-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylisoquinoline;iridium;2-(1-propan-2-ylbenzimidazol-2-yl)phenol
SMILESCC(C)n1c(-c2ccccc2O)nc2ccccc21.Cc1[c-]c(-c2nccc3c(C(C)C)cccc23)cc(C)c1.[Ir]
InChIInChI=1S/C20H20N.C16H16N2O.Ir/c1-13(2)17-6-5-7-19-18(17)8-9-21-20(19)16-11-14(3)10-15(4)12-16;1-11(2)18-14-9-5-4-8-13(14)17-16(18)12-7-3-6-10-15(12)19;/h5-11,13H,1-4H3;3-11,19H,1-2H3;/q-1;;
InChIKeyLMRHWDOUNVFJJT-UHFFFAOYSA-N
MW718.92 g/mol
LogP9.43
Rot. Bonds4

About 1-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylisoquinoline;iridium;2-(1-propan-2-ylbenzimidazol-2-yl)phenol

1-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylisoquinoline;iridium;2-(1-propan-2-ylbenzimidazol-2-yl)phenol (PubChem CID 170531652) has the molecular formula C36H36IrN3O- and a molecular weight of 718.92 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylisoquinoline;iridium;2-(1-propan-2-ylbenzimidazol-2-yl)phenol.

Molecular Properties

Compound Name1-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylisoquinoline;iridium;2-(1-propan-2-ylbenzimidazol-2-yl)phenol
PubChem CID170531652
Molecular FormulaC36H36IrN3O-
Molecular Weight718.92 g/mol
Exact Mass719.25
IUPAC Name1-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylisoquinoline;iridium;2-(1-propan-2-ylbenzimidazol-2-yl)phenol
SMILESCC(C)n1c(-c2ccccc2O)nc2ccccc21.Cc1[c-]c(-c2nccc3c(C(C)C)cccc23)cc(C)c1.[Ir]
InChIInChI=1S/C20H20N.C16H16N2O.Ir/c1-13(2)17-6-5-7-19-18(17)8-9-21-20(19)16-11-14(3)10-15(4)12-16;1-11(2)18-14-9-5-4-8-13(14)17-16(18)12-7-3-6-10-15(12)19;/h5-11,13H,1-4H3;3-11,19H,1-2H3;/q-1;;
InChIKeyLMRHWDOUNVFJJT-UHFFFAOYSA-N
XLogP9.43
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.92
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol
CID 171730693
4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;iridium;2-(1-phenylbenzimidazol-2-yl)phenol
CID 171730745
4-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol
CID 171730685
4-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[f]isoquinoline;2-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol;iridium
CID 171730710
1-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-propan-2-ylisoquinoline;2-[1-[2,6-di(propan-2-yl)phenyl]-4,5-dimethylimidazol-2-yl]phenol;iridium
CID 170531582
1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;2-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol;iridium
CID 171730728
1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-[1-(trideuteriomethyl)benzimidazol-2-yl]phenol
CID 171730701
4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(1-phenylimidazol-2-yl)phenol
CID 171730719
1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol
CID 171730744
1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol
CID 171730748
1-(3,5-dimethylbenzene-6-id-1-yl)-5-methylnaphtho[2,1-f]isoquinoline;iridium
CID 170533804
2-amino-6-(1-propan-2-ylbenzimidazol-2-yl)phenol
CID 136712542

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylisoquinoline;iridium;2-(1-propan-2-ylbenzimidazol-2-yl)phenol?
The IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylisoquinoline;iridium;2-(1-propan-2-ylbenzimidazol-2-yl)phenol (CID 170531652) is 1-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylisoquinoline;iridium;2-(1-propan-2-ylbenzimidazol-2-yl)phenol.
What is the SMILES notation for 1-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylisoquinoline;iridium;2-(1-propan-2-ylbenzimidazol-2-yl)phenol?
The canonical SMILES for 1-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylisoquinoline;iridium;2-(1-propan-2-ylbenzimidazol-2-yl)phenol is CC(C)n1c(-c2ccccc2O)nc2ccccc21.Cc1[c-]c(-c2nccc3c(C(C)C)cccc23)cc(C)c1.[Ir].
What is the InChIKey of 1-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylisoquinoline;iridium;2-(1-propan-2-ylbenzimidazol-2-yl)phenol?
The InChIKey is LMRHWDOUNVFJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N.C16H16N2O.Ir/c1-13(2)17-6-5-7-19-18(17)8-9-21-20(19)16-11-14(3)10-15(4)12-16;1-11(2)18-14-9-5-4-8-13(14)17-16(18)12-7-3-6-10-15(12)19;/h5-11,13H,1-4H3;3-11,19H,1-2H3;/q-1;;.
What are the key properties of 1-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylisoquinoline;iridium;2-(1-propan-2-ylbenzimidazol-2-yl)phenol?
1-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylisoquinoline;iridium;2-(1-propan-2-ylbenzimidazol-2-yl)phenol has a molecular weight of 718.92 g/mol, XLogP of 9.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylisoquinoline;iridium;2-(1-propan-2-ylbenzimidazol-2-yl)phenol is sourced from PubChem (CID 170531652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).