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

C49H51IrN3SSi-2 — CID 156659592

About 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

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 (PubChem CID 156659592) has the molecular formula C49H51IrN3SSi-2 and a molecular weight of 936.35 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 156659592
• Molecular Formula: C49H51IrN3SSi-2
• Molecular Weight: 936.35 g/mol
• Exact Mass: 936.33
• IUPAC Name: 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
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cc3sc4ccccc4c3c2)nc2ccccc21.[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C)C(C)C.[Ir]
• InChI: InChI=1S/C31H27N2S.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;/h5-15,17-20H,1-4H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i;11D2
• InChIKey: RZRCHARNTVPFEE-YXZWVCJGSA-N
• XLogP: 13.40
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.35
LogP ≤ 5	13.40
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-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cc3sc4ccccc4c3c2)nc2ccccc21.[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C)C(C)C.[Ir].

What is the InChIKey of 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?

The InChIKey is RZRCHARNTVPFEE-YXZWVCJGSA-N. The full InChI is InChI=1S/C31H27N2S.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;/h5-15,17-20H,1-4H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i;11D2;.

What are the key properties of 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?

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 has a molecular weight of 936.35 g/mol, XLogP of 13.40, 8 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-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 156659592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).