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

C105H102F5Ir2N6O7SSi2-3 — CID 158886136

About 1-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)dibenzofuran-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-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)dibenzofuran-4-yl]benzimidazole;bis(iridium);methanol;trifluoromethanesulfonic acid;bis(trimethyl-(6-phenyl-3-pyridinyl)silane) (PubChem CID 158886136) has the molecular formula C105H102F5Ir2N6O7SSi2-3 and a molecular weight of 2127.67 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)dibenzofuran-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-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)dibenzofuran-4-yl]benzimidazole;bis(iridium);methanol;trifluoromethanesulfonic acid;bis(trimethyl-(6-phenyl-3-pyridinyl)silane)
• PubChem CID: 158886136
• Molecular Formula: C105H102F5Ir2N6O7SSi2-3
• Molecular Weight: 2127.67 g/mol
• Exact Mass: 2127.63
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)dibenzofuran-4-yl]benzimidazole;bis(iridium);methanol;trifluoromethanesulfonic acid;bis(trimethyl-(6-phenyl-3-pyridinyl)silane)
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4ccc(F)cc4)ccc23)nc2ccccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2cccc3c2oc2cc(-c4ccc(F)cc4)ccc23)nc2ccccc21.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.[Ir].[Ir]
• InChI: InChI=1S/C37H31FN2O.C37H30FN2O.2C14H16NSi.CHF3O3S.2CH4O.2Ir/c2*1-22(2)27-9-7-10-28(23(3)4)35(27)40-33-14-6-5-13-32(33)39-37(40)31-12-8-11-30-29-20-17-25(21-34(29)41-36(30)31)24-15-18-26(38)19-16-24;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;;/h5-23H,1-4H3;5-11,13-23H,1-4H3;2*4-7,9-11H,1-3H3;(H,5,6,7);2*2H,1H3;;/q;3*-1
• InChIKey: IJGQSIHAOQTHED-UHFFFAOYSA-N
• XLogP: 26.88
• TPSA: 182.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2127.67
LogP ≤ 5	26.88
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-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)dibenzofuran-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-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)dibenzofuran-4-yl]benzimidazole;bis(iridium);methanol;trifluoromethanesulfonic acid;bis(trimethyl-(6-phenyl-3-pyridinyl)silane) (CID 158886136) is 1-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)dibenzofuran-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-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)dibenzofuran-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-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)dibenzofuran-4-yl]benzimidazole;bis(iridium);methanol;trifluoromethanesulfonic acid;bis(trimethyl-(6-phenyl-3-pyridinyl)silane) is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4ccc(F)cc4)ccc23)nc2ccccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2cccc3c2oc2cc(-c4ccc(F)cc4)ccc23)nc2ccccc21.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.[Ir].[Ir].

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

The InChIKey is IJGQSIHAOQTHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31FN2O.C37H30FN2O.2C14H16NSi.CHF3O3S.2CH4O.2Ir/c2*1-22(2)27-9-7-10-28(23(3)4)35(27)40-33-14-6-5-13-32(33)39-37(40)31-12-8-11-30-29-20-17-25(21-34(29)41-36(30)31)24-15-18-26(38)19-16-24;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;;/h5-23H,1-4H3;5-11,13-23H,1-4H3;2*4-7,9-11H,1-3H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;.

What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)dibenzofuran-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-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)dibenzofuran-4-yl]benzimidazole;bis(iridium);methanol;trifluoromethanesulfonic acid;bis(trimethyl-(6-phenyl-3-pyridinyl)silane) has a molecular weight of 2127.67 g/mol, XLogP of 26.88, 14 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-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)dibenzofuran-4-yl]benzimidazole;bis(iridium);methanol;trifluoromethanesulfonic acid;bis(trimethyl-(6-phenyl-3-pyridinyl)silane) is sourced from PubChem (CID 158886136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).