2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylsilane;iridium

C44H41IrN3OSi-2 — CID 156660715

IUPAC2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylsilane;iridium
SMILES[2H]C([2H])([2H])c1nc(-c2[c-]cccc2)c(C([2H])([2H])C(C)C)cc1[Si](C)(C)C.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C25H15N2O.C19H26NSi.Ir/c1-2-9-17(10-3-1)27-22-15-6-5-14-21(22)26-25(27)20-13-8-12-19-18-11-4-7-16-23(18)28-24(19)20;1-14(2)12-17-13-18(21(4,5)6)15(3)20-19(17)16-10-8-7-9-11-16;/h1-12,14-16H;7-10,13-14H,12H2,1-6H3;/q2*-1;/i;3D3,12D2;
InChIKeyVLKIYLYWUYPKON-QTVRTZSRSA-N
MW853.17 g/mol
LogP10.99
Rot. Bonds7

About 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylsilane;iridium

2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 156660715) has the molecular formula C44H41IrN3OSi-2 and a molecular weight of 853.17 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylsilane;iridium
PubChem CID156660715
Molecular FormulaC44H41IrN3OSi-2
Molecular Weight853.17 g/mol
Exact Mass853.30
IUPAC Name2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylsilane;iridium
SMILES[2H]C([2H])([2H])c1nc(-c2[c-]cccc2)c(C([2H])([2H])C(C)C)cc1[Si](C)(C)C.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C25H15N2O.C19H26NSi.Ir/c1-2-9-17(10-3-1)27-22-15-6-5-14-21(22)26-25(27)20-13-8-12-19-18-11-4-7-16-23(18)28-24(19)20;1-14(2)12-17-13-18(21(4,5)6)15(3)20-19(17)16-10-8-7-9-11-16;/h1-12,14-16H;7-10,13-14H,12H2,1-6H3;/q2*-1;/i;3D3,12D2;
InChIKeyVLKIYLYWUYPKON-QTVRTZSRSA-N
XLogP10.99
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.17
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-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-4-yl)-1-(4-phenylphenyl)benzimidazole;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 156659104
2-(3H-dibenzofuran-3-id-4-yl)-1-(2,5-diphenylphenyl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 156658017
2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium;trimethyl-[4-(5-methylfuran-2-yl)-6-phenyl-3-pyridinyl]silane
CID 156657001
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
1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156657115
2-(3H-dibenzofuran-3-id-4-yl)-1-ethylbenzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 156659628
4-(1,1-dideuterio-2-methylpropyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170941221
pentakis(2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole);[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylgermane;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylgermane;pentakis(iridium);trimethyl-(5-methyl-6-phenyl-3-pyridinyl)germane;trimethyl-[6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]germane
CID 160853804
2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-diphenylphenyl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 156659415
2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-methylpropyl)-3-pyridinyl]silane
CID 170531906
1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane
CID 156657174

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylsilane;iridium?
The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylsilane;iridium (CID 156660715) is 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylsilane;iridium.
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylsilane;iridium?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylsilane;iridium is [2H]C([2H])([2H])c1nc(-c2[c-]cccc2)c(C([2H])([2H])C(C)C)cc1[Si](C)(C)C.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1-c1ccccc1.
What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylsilane;iridium?
The InChIKey is VLKIYLYWUYPKON-QTVRTZSRSA-N. The full InChI is InChI=1S/C25H15N2O.C19H26NSi.Ir/c1-2-9-17(10-3-1)27-22-15-6-5-14-21(22)26-25(27)20-13-8-12-19-18-11-4-7-16-23(18)28-24(19)20;1-14(2)12-17-13-18(21(4,5)6)15(3)20-19(17)16-10-8-7-9-11-16;/h1-12,14-16H;7-10,13-14H,12H2,1-6H3;/q2*-1;/i;3D3,12D2;.
What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylsilane;iridium?
2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 853.17 g/mol, XLogP of 10.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 156660715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).