2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium(3+)

C49H52IrN3OSi — CID 167331899

IUPAC2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium(3+)
SMILESCC(C)c1cccc(C(C)C)c1N1c2ccccc2[N-]C1c1[c-]cc2oc3ccccc3c2c1.[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C)C(C)C.[Ir+3]
InChIInChI=1S/C31H28N2O.C18H24NSi.Ir/c1-19(2)22-11-9-12-23(20(3)4)30(22)33-27-14-7-6-13-26(27)32-31(33)21-16-17-29-25(18-21)24-10-5-8-15-28(24)34-29;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h5-15,17-20,31H,1-4H3;6-9,12-14H,11H2,1-5H3;/q-2;-1;+3/i;11D2;
InChIKeyZBANHVJRROZUPM-YXZWVCJGSA-N
MW921.29 g/mol
LogP13.78
Rot. Bonds8

About 2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium(3+)

2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium(3+) (PubChem CID 167331899) has the molecular formula C49H52IrN3OSi and a molecular weight of 921.29 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium(3+).

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium(3+)
PubChem CID167331899
Molecular FormulaC49H52IrN3OSi
Molecular Weight921.29 g/mol
Exact Mass921.36
IUPAC Name2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium(3+)
SMILESCC(C)c1cccc(C(C)C)c1N1c2ccccc2[N-]C1c1[c-]cc2oc3ccccc3c2c1.[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C)C(C)C.[Ir+3]
InChIInChI=1S/C31H28N2O.C18H24NSi.Ir/c1-19(2)22-11-9-12-23(20(3)4)30(22)33-27-14-7-6-13-26(27)32-31(33)21-16-17-29-25(18-21)24-10-5-8-15-28(24)34-29;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h5-15,17-20,31H,1-4H3;6-9,12-14H,11H2,1-5H3;/q-2;-1;+3/i;11D2;
InChIKeyZBANHVJRROZUPM-YXZWVCJGSA-N
XLogP13.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.29
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+);trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 167332899
(4-cyclohexyl-6-phenyl-3-pyridinyl)-trimethylsilane;2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+)
CID 167332426
[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+)
CID 167332079
[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+)
CID 167331889
[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(9,9-diphenyl-2H-fluoren-2-id-3-yl)-1-(4-phenylphenyl)-2H-benzimidazol-3-ide;iridium(3+)
CID 167332484
[4-(2-bicyclo[2.2.2]octanylmethyl)-6-phenyl-3-pyridinyl]-trimethylgermane;2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+)
CID 167333000
2-(3H-dibenzofuran-3-id-4-yl)-1,4,6-trimethylimidazo[4,5-c]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156657722
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;8-[1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-id-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)
CID 167365035
2-(3H-dibenzothiophen-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156659592
2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethyl-4-phenylphenyl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156657132
2-(3H-dibenzofuran-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156658879
[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-1-(4-phenylphenyl)-2H-benzimidazol-3-ide;iridium(3+)
CID 167331824

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium(3+)?
The IUPAC name of 2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium(3+) (CID 167331899) is 2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium(3+).
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium(3+)?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium(3+) is CC(C)c1cccc(C(C)C)c1N1c2ccccc2[N-]C1c1[c-]cc2oc3ccccc3c2c1.[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C)C(C)C.[Ir+3].
What is the InChIKey of 2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium(3+)?
The InChIKey is ZBANHVJRROZUPM-YXZWVCJGSA-N. The full InChI is InChI=1S/C31H28N2O.C18H24NSi.Ir/c1-19(2)22-11-9-12-23(20(3)4)30(22)33-27-14-7-6-13-26(27)32-31(33)21-16-17-29-25(18-21)24-10-5-8-15-28(24)34-29;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h5-15,17-20,31H,1-4H3;6-9,12-14H,11H2,1-5H3;/q-2;-1;+3/i;11D2;.
What are the key properties of 2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium(3+)?
2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium(3+) has a molecular weight of 921.29 g/mol, XLogP of 13.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium(3+) is sourced from PubChem (CID 167331899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).