[6-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium

C42H37IrN3OSi-2 — CID 156659551

About [6-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium

[6-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium (PubChem CID 156659551) has the molecular formula C42H37IrN3OSi-2 and a molecular weight of 821.09 g/mol. Its IUPAC name is [6-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium.

Molecular Properties

• Compound Name: [6-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium
• PubChem CID: 156659551
• Molecular Formula: C42H37IrN3OSi-2
• Molecular Weight: 821.09 g/mol
• Exact Mass: 821.24
• IUPAC Name: [6-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium
• SMILES: [2H]C(C)(C)c1c[c-]c(-c2ccc([Si](C)(C)C)cn2)cc1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1-c1ccccc1
• InChI: InChI=1S/C25H15N2O.C17H22NSi.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;1-13(2)14-6-8-15(9-7-14)17-11-10-16(12-18-17)19(3,4)5;/h1-12,14-16H;6-8,10-13H,1-5H3;/q2*-1;/i;13D
• InChIKey: ODMVIMYTTWSRER-LTBAMTPYSA-N
• XLogP: 10.61
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.09
LogP ≤ 5	10.61
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 [6-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium?

The IUPAC name of [6-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium (CID 156659551) is [6-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium.

What is the SMILES notation for [6-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium?

The canonical SMILES for [6-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium is [2H]C(C)(C)c1c[c-]c(-c2ccc([Si](C)(C)C)cn2)cc1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2ccccc2n1-c1ccccc1.

What is the InChIKey of [6-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium?

The InChIKey is ODMVIMYTTWSRER-LTBAMTPYSA-N. The full InChI is InChI=1S/C25H15N2O.C17H22NSi.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;1-13(2)14-6-8-15(9-7-14)17-11-10-16(12-18-17)19(3,4)5;/h1-12,14-16H;6-8,10-13H,1-5H3;/q2*-1;/i;13D;.

What are the key properties of [6-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium?

[6-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium has a molecular weight of 821.09 g/mol, XLogP of 10.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium is sourced from PubChem (CID 156659551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).