1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]benzimidazole;bis(iridium);methanol;trifluoromethanesulfonic acid;bis(trimethyl-(6-phenyl-3-pyridinyl)silane)

C107H108F3Ir2N6O5S3Si2-3 — CID 158373368

About 1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]benzimidazole;bis(iridium);methanol;trifluoromethanesulfonic acid;bis(trimethyl-(6-phenyl-3-pyridinyl)silane)

1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]benzimidazole;bis(iridium);methanol;trifluoromethanesulfonic acid;bis(trimethyl-(6-phenyl-3-pyridinyl)silane) (PubChem CID 158373368) has the molecular formula C107H108F3Ir2N6O5S3Si2-3 and a molecular weight of 2157.92 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]benzimidazole;bis(iridium);methanol;trifluoromethanesulfonic acid;bis(trimethyl-(6-phenyl-3-pyridinyl)silane).

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]benzimidazole;bis(iridium);methanol;trifluoromethanesulfonic acid;bis(trimethyl-(6-phenyl-3-pyridinyl)silane)
• PubChem CID: 158373368
• Molecular Formula: C107H108F3Ir2N6O5S3Si2-3
• Molecular Weight: 2157.92 g/mol
• Exact Mass: 2157.67
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]benzimidazole;bis(iridium);methanol;trifluoromethanesulfonic acid;bis(trimethyl-(6-phenyl-3-pyridinyl)silane)
• SMILES: CO.CO.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1ccc(-c2ccc3c(c2)sc2c(-c4nc5ccccc5n4-c4c(C(C)C)cccc4C(C)C)[c-]ccc23)cc1.[2H]C([2H])([2H])c1ccc(-c2ccc3c(c2)sc2c(-c4nc5ccccc5n4-c4c(C(C)C)cccc4C(C)C)cccc23)cc1.[Ir].[Ir]
• InChI: InChI=1S/C38H34N2S.C38H33N2S.2C14H16NSi.CHF3O3S.2CH4O.2Ir/c2*1-23(2)28-10-8-11-29(24(3)4)36(28)40-34-15-7-6-14-33(34)39-38(40)32-13-9-12-31-30-21-20-27(22-35(30)41-37(31)32)26-18-16-25(5)17-19-26;2*1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;2-1(3,4)8(5,6)7;2*1-2;;/h6-24H,1-5H3;6-12,14-24H,1-5H3;2*4-7,9-11H,1-3H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/i2*5D3
• InChIKey: HMVCOECQJQECDA-DCJZPJKPSA-N
• XLogP: 28.16
• TPSA: 156.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2157.92
LogP ≤ 5	28.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]benzimidazole;bis(iridium);methanol;trifluoromethanesulfonic acid;bis(trimethyl-(6-phenyl-3-pyridinyl)silane)?

The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]benzimidazole;bis(iridium);methanol;trifluoromethanesulfonic acid;bis(trimethyl-(6-phenyl-3-pyridinyl)silane) (CID 158373368) is 1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]benzimidazole;bis(iridium);methanol;trifluoromethanesulfonic acid;bis(trimethyl-(6-phenyl-3-pyridinyl)silane).

What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]benzimidazole;bis(iridium);methanol;trifluoromethanesulfonic acid;bis(trimethyl-(6-phenyl-3-pyridinyl)silane)?

The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]benzimidazole;bis(iridium);methanol;trifluoromethanesulfonic acid;bis(trimethyl-(6-phenyl-3-pyridinyl)silane) is CO.CO.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1ccc(-c2ccc3c(c2)sc2c(-c4nc5ccccc5n4-c4c(C(C)C)cccc4C(C)C)[c-]ccc23)cc1.[2H]C([2H])([2H])c1ccc(-c2ccc3c(c2)sc2c(-c4nc5ccccc5n4-c4c(C(C)C)cccc4C(C)C)cccc23)cc1.[Ir].[Ir].

What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]benzimidazole;bis(iridium);methanol;trifluoromethanesulfonic acid;bis(trimethyl-(6-phenyl-3-pyridinyl)silane)?

The InChIKey is HMVCOECQJQECDA-DCJZPJKPSA-N. The full InChI is InChI=1S/C38H34N2S.C38H33N2S.2C14H16NSi.CHF3O3S.2CH4O.2Ir/c2*1-23(2)28-10-8-11-29(24(3)4)36(28)40-34-15-7-6-14-33(34)39-38(40)32-13-9-12-31-30-21-20-27(22-35(30)41-37(31)32)26-18-16-25(5)17-19-26;2*1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;2-1(3,4)8(5,6)7;2*1-2;;/h6-24H,1-5H3;6-12,14-24H,1-5H3;2*4-7,9-11H,1-3H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/i2*5D3;;;;;;;.

What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]benzimidazole;bis(iridium);methanol;trifluoromethanesulfonic acid;bis(trimethyl-(6-phenyl-3-pyridinyl)silane)?

1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]benzimidazole;bis(iridium);methanol;trifluoromethanesulfonic acid;bis(trimethyl-(6-phenyl-3-pyridinyl)silane) has a molecular weight of 2157.92 g/mol, XLogP of 28.16, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]benzimidazole;bis(iridium);methanol;trifluoromethanesulfonic acid;bis(trimethyl-(6-phenyl-3-pyridinyl)silane) is sourced from PubChem (CID 158373368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).