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

C51H47IrN3OSi-2 — CID 166563836

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

1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;[4-[2-(3H-dibenzofuran-3-id-4-yl)-4-pyridinyl]phenyl]-trimethylsilane;iridium (PubChem CID 166563836) has the molecular formula C51H47IrN3OSi-2 and a molecular weight of 940.27 g/mol. Its IUPAC name is 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;[4-[2-(3H-dibenzofuran-3-id-4-yl)-4-pyridinyl]phenyl]-trimethylsilane;iridium.

Molecular Properties

• Compound Name: 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;[4-[2-(3H-dibenzofuran-3-id-4-yl)-4-pyridinyl]phenyl]-trimethylsilane;iridium
• PubChem CID: 166563836
• Molecular Formula: C51H47IrN3OSi-2
• Molecular Weight: 940.27 g/mol
• Exact Mass: 940.33
• IUPAC Name: 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;[4-[2-(3H-dibenzofuran-3-id-4-yl)-4-pyridinyl]phenyl]-trimethylsilane;iridium
• SMILES: C[Si](C)(C)c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3ccccc34)c2)cc1.[2H]C(C)(C)c1cccc(C([2H])(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[Ir]
• InChI: InChI=1S/C26H22NOSi.C25H25N2.Ir/c1-29(2,3)20-13-11-18(12-14-20)19-15-16-27-24(17-19)23-9-6-8-22-21-7-4-5-10-25(21)28-26(22)23;1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;/h4-8,10-17H,1-3H3;5-11,13-18H,1-4H3;/q2*-1;/i;17D,18D
• InChIKey: XBAWGCYKCMKOLI-DPUNRQQVSA-N
• XLogP: 13.40
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.27
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 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;[4-[2-(3H-dibenzofuran-3-id-4-yl)-4-pyridinyl]phenyl]-trimethylsilane;iridium?

The IUPAC name of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;[4-[2-(3H-dibenzofuran-3-id-4-yl)-4-pyridinyl]phenyl]-trimethylsilane;iridium (CID 166563836) is 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;[4-[2-(3H-dibenzofuran-3-id-4-yl)-4-pyridinyl]phenyl]-trimethylsilane;iridium.

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

The canonical SMILES for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;[4-[2-(3H-dibenzofuran-3-id-4-yl)-4-pyridinyl]phenyl]-trimethylsilane;iridium is C[Si](C)(C)c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3ccccc34)c2)cc1.[2H]C(C)(C)c1cccc(C([2H])(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[Ir].

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

The InChIKey is XBAWGCYKCMKOLI-DPUNRQQVSA-N. The full InChI is InChI=1S/C26H22NOSi.C25H25N2.Ir/c1-29(2,3)20-13-11-18(12-14-20)19-15-16-27-24(17-19)23-9-6-8-22-21-7-4-5-10-25(21)28-26(22)23;1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;/h4-8,10-17H,1-3H3;5-11,13-18H,1-4H3;/q2*-1;/i;17D,18D;.

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

1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;[4-[2-(3H-dibenzofuran-3-id-4-yl)-4-pyridinyl]phenyl]-trimethylsilane;iridium has a molecular weight of 940.27 g/mol, XLogP of 13.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;[4-[2-(3H-dibenzofuran-3-id-4-yl)-4-pyridinyl]phenyl]-trimethylsilane;iridium is sourced from PubChem (CID 166563836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).