ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid;tetrakis(trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane)

C99H128F3Ir2N6O6SSi4-2 — CID 160553408

About ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid;tetrakis(trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane)

ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid;tetrakis(trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane) (PubChem CID 160553408) has the molecular formula C99H128F3Ir2N6O6SSi4-2 and a molecular weight of 2083.99 g/mol. Its IUPAC name is ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid;tetrakis(trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane).

Molecular Properties

• Compound Name: ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid;tetrakis(trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane)
• PubChem CID: 160553408
• Molecular Formula: C99H128F3Ir2N6O6SSi4-2
• Molecular Weight: 2083.99 g/mol
• Exact Mass: 2083.79
• IUPAC Name: ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid;tetrakis(trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane)
• SMILES: CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CCO.CO.CO.O=S(=O)(O)C(F)(F)F.[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccccn2)cc1
• InChI: InChI=1S/4C18H24NSi.C11H9N.C11H8N.C2H6O.CHF3O3S.2CH4O.2Ir/c4*1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-3;2-1(3,4)8(5,6)7;2*1-2;;/h4*6-9,12-14H,11H2,1-5H3;1-9H;1-6,8-9H;3H,2H2,1H3;(H,5,6,7);2*2H,1H3;;/q4*-1;;-1;;;;;;+3
• InChIKey: JBERBLAXORYGRE-UHFFFAOYSA-N
• XLogP: 22.07
• TPSA: 192.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2083.99
LogP ≤ 5	22.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid;tetrakis(trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane)?

The IUPAC name of ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid;tetrakis(trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane) (CID 160553408) is ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid;tetrakis(trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane).

What is the SMILES notation for ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid;tetrakis(trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane)?

The canonical SMILES for ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid;tetrakis(trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane) is CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CCO.CO.CO.O=S(=O)(O)C(F)(F)F.[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccccn2)cc1.

What is the InChIKey of ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid;tetrakis(trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane)?

The InChIKey is JBERBLAXORYGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H24NSi.C11H9N.C11H8N.C2H6O.CHF3O3S.2CH4O.2Ir/c4*1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-3;2-1(3,4)8(5,6)7;2*1-2;;/h4*6-9,12-14H,11H2,1-5H3;1-9H;1-6,8-9H;3H,2H2,1H3;(H,5,6,7);2*2H,1H3;;/q4*-1;;-1;;;;;;+3.

What are the key properties of ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid;tetrakis(trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane)?

ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid;tetrakis(trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane) has a molecular weight of 2083.99 g/mol, XLogP of 22.07, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid;tetrakis(trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane) is sourced from PubChem (CID 160553408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).