[6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid

C91H90F3Ir2N6O8SSi2-2 — CID 161463199

IUPAC[6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid
SMILESC.CCO.CO.CO.C[Si](C)(C)c1ccc(-c2ccc3oc4ccccc4c3c2)nc1.Cc1cc(-c2[c-]cc3oc4ccccc4c3c2)ncc1[Si](C)(C)C.O=S(=O)(O)C(F)(F)F.[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C21H20NOSi.C20H19NOSi.4C11H8N.C2H6O.CHF3O3S.2CH4O.CH4.2Ir/c1-14-11-18(22-13-21(14)24(2,3)4)15-9-10-20-17(12-15)16-7-5-6-8-19(16)23-20;1-23(2,3)15-9-10-18(21-13-15)14-8-11-20-17(12-14)16-6-4-5-7-19(16)22-20;4*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;;;/h5-8,10-13H,1-4H3;4-13H,1-3H3;4*1-6,8-9H;3H,2H2,1H3;(H,5,6,7);2*2H,1H3;1H4;;/q-1;;4*-1;;;;;;;+3
InChIKeyAMLWWTGPNBECLT-UHFFFAOYSA-N
MW1925.42 g/mol
LogP20.93
Rot. Bonds8

About [6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid

[6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid (PubChem CID 161463199) has the molecular formula C91H90F3Ir2N6O8SSi2-2 and a molecular weight of 1925.42 g/mol. Its IUPAC name is [6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid.

Molecular Properties

Compound Name[6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid
PubChem CID161463199
Molecular FormulaC91H90F3Ir2N6O8SSi2-2
Molecular Weight1925.42 g/mol
Exact Mass1925.53
IUPAC Name[6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid
SMILESC.CCO.CO.CO.C[Si](C)(C)c1ccc(-c2ccc3oc4ccccc4c3c2)nc1.Cc1cc(-c2[c-]cc3oc4ccccc4c3c2)ncc1[Si](C)(C)C.O=S(=O)(O)C(F)(F)F.[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C21H20NOSi.C20H19NOSi.4C11H8N.C2H6O.CHF3O3S.2CH4O.CH4.2Ir/c1-14-11-18(22-13-21(14)24(2,3)4)15-9-10-20-17(12-15)16-7-5-6-8-19(16)23-20;1-23(2,3)15-9-10-18(21-13-15)14-8-11-20-17(12-14)16-6-4-5-7-19(16)22-20;4*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;;;/h5-8,10-13H,1-4H3;4-13H,1-3H3;4*1-6,8-9H;3H,2H2,1H3;(H,5,6,7);2*2H,1H3;1H4;;/q-1;;4*-1;;;;;;;+3
InChIKeyAMLWWTGPNBECLT-UHFFFAOYSA-N
XLogP20.93
TPSA218.68 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001925.42
LogP ≤ 520.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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'}

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Frequently Asked Questions

What is the IUPAC name of [6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid?
The IUPAC name of [6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid (CID 161463199) is [6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid.
What is the SMILES notation for [6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid?
The canonical SMILES for [6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid is C.CCO.CO.CO.C[Si](C)(C)c1ccc(-c2ccc3oc4ccccc4c3c2)nc1.Cc1cc(-c2[c-]cc3oc4ccccc4c3c2)ncc1[Si](C)(C)C.O=S(=O)(O)C(F)(F)F.[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of [6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid?
The InChIKey is AMLWWTGPNBECLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20NOSi.C20H19NOSi.4C11H8N.C2H6O.CHF3O3S.2CH4O.CH4.2Ir/c1-14-11-18(22-13-21(14)24(2,3)4)15-9-10-20-17(12-15)16-7-5-6-8-19(16)23-20;1-23(2,3)15-9-10-18(21-13-15)14-8-11-20-17(12-14)16-6-4-5-7-19(16)22-20;4*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;;;/h5-8,10-13H,1-4H3;4-13H,1-3H3;4*1-6,8-9H;3H,2H2,1H3;(H,5,6,7);2*2H,1H3;1H4;;/q-1;;4*-1;;;;;;;+3.
What are the key properties of [6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid?
[6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid has a molecular weight of 1925.42 g/mol, XLogP of 20.93, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3H-dibenzofuran-3-id-2-yl)-4-methyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid is sourced from PubChem (CID 161463199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).