2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium

C57H59IrN3SSi-2 — CID 156659244

About 2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium

2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 156659244) has the molecular formula C57H59IrN3SSi-2 and a molecular weight of 1043.52 g/mol. Its IUPAC name is 2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

• Compound Name: 2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
• PubChem CID: 156659244
• Molecular Formula: C57H59IrN3SSi-2
• Molecular Weight: 1043.52 g/mol
• Exact Mass: 1043.42
• IUPAC Name: 2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3sc4ccccc4c3c2)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C(C)(C)C)c([Si](C)(C)C)cn2)cc1.[Ir]
• InChI: InChI=1S/C37H31N2S.C20H28NSi.Ir/c1-23(2)29-21-27(25-12-6-5-7-13-25)22-30(24(3)4)36(29)39-33-16-10-9-15-32(33)38-37(39)26-18-19-35-31(20-26)28-14-8-11-17-34(28)40-35;1-15-8-10-16(11-9-15)18-12-17(13-20(2,3)4)19(14-21-18)22(5,6)7;/h5-17,19-24H,1-4H3;8-10,12,14H,13H2,1-7H3;/q2*-1;/i;1D3,13D2
• InChIKey: GIDXVVBXZCNNHS-MFXDLXTISA-N
• XLogP: 15.76
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.52
LogP ≤ 5	15.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium?

The IUPAC name of 2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium (CID 156659244) is 2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium.

What is the SMILES notation for 2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium?

The canonical SMILES for 2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3sc4ccccc4c3c2)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C(C)(C)C)c([Si](C)(C)C)cn2)cc1.[Ir].

What is the InChIKey of 2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium?

The InChIKey is GIDXVVBXZCNNHS-MFXDLXTISA-N. The full InChI is InChI=1S/C37H31N2S.C20H28NSi.Ir/c1-23(2)29-21-27(25-12-6-5-7-13-25)22-30(24(3)4)36(29)39-33-16-10-9-15-32(33)38-37(39)26-18-19-35-31(20-26)28-14-8-11-17-34(28)40-35;1-15-8-10-16(11-9-15)18-12-17(13-20(2,3)4)19(14-21-18)22(5,6)7;/h5-17,19-24H,1-4H3;8-10,12,14H,13H2,1-7H3;/q2*-1;/i;1D3,13D2;.

What are the key properties of 2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium?

2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 1043.52 g/mol, XLogP of 15.76, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 156659244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).