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

C101H92F3Ir2N6O8SSi2-2 — CID 161227102

IUPAC[6-(3H-dibenzofuran-3-id-2-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-phenyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid
SMILESCCO.CO.CO.C[Si](C)(C)c1cnc(-c2[c-]cc3oc4ccccc4c3c2)cc1-c1ccccc1.C[Si](C)(C)c1cnc(-c2ccc3oc4ccccc4c3c2)cc1-c1ccccc1.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/C26H23NOSi.C26H22NOSi.4C11H8N.C2H6O.CHF3O3S.2CH4O.2Ir/c2*1-29(2,3)26-17-27-23(16-21(26)18-9-5-4-6-10-18)19-13-14-25-22(15-19)20-11-7-8-12-24(20)28-25;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;;/h4-17H,1-3H3;4-12,14-17H,1-3H3;4*1-6,8-9H;3H,2H2,1H3;(H,5,6,7);2*2H,1H3;;/q;5*-1;;;;;;+3
InChIKeyZTNACIONKOUISJ-UHFFFAOYSA-N
MW2047.55 g/mol
LogP23.32
Rot. Bonds10

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

[6-(3H-dibenzofuran-3-id-2-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-phenyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid (PubChem CID 161227102) has the molecular formula C101H92F3Ir2N6O8SSi2-2 and a molecular weight of 2047.55 g/mol. Its IUPAC name is [6-(3H-dibenzofuran-3-id-2-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-phenyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid.

Molecular Properties

Compound Name[6-(3H-dibenzofuran-3-id-2-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-phenyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid
PubChem CID161227102
Molecular FormulaC101H92F3Ir2N6O8SSi2-2
Molecular Weight2047.55 g/mol
Exact Mass2047.55
IUPAC Name[6-(3H-dibenzofuran-3-id-2-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-phenyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid
SMILESCCO.CO.CO.C[Si](C)(C)c1cnc(-c2[c-]cc3oc4ccccc4c3c2)cc1-c1ccccc1.C[Si](C)(C)c1cnc(-c2ccc3oc4ccccc4c3c2)cc1-c1ccccc1.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/C26H23NOSi.C26H22NOSi.4C11H8N.C2H6O.CHF3O3S.2CH4O.2Ir/c2*1-29(2,3)26-17-27-23(16-21(26)18-9-5-4-6-10-18)19-13-14-25-22(15-19)20-11-7-8-12-24(20)28-25;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;;/h4-17H,1-3H3;4-12,14-17H,1-3H3;4*1-6,8-9H;3H,2H2,1H3;(H,5,6,7);2*2H,1H3;;/q;5*-1;;;;;;+3
InChIKeyZTNACIONKOUISJ-UHFFFAOYSA-N
XLogP23.32
TPSA218.68 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002047.55
LogP ≤ 523.32
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-phenyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-phenyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid?
The IUPAC name of [6-(3H-dibenzofuran-3-id-2-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-phenyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid (CID 161227102) is [6-(3H-dibenzofuran-3-id-2-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-phenyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid.
What is the SMILES notation for [6-(3H-dibenzofuran-3-id-2-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-phenyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid?
The canonical SMILES for [6-(3H-dibenzofuran-3-id-2-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-phenyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid is CCO.CO.CO.C[Si](C)(C)c1cnc(-c2[c-]cc3oc4ccccc4c3c2)cc1-c1ccccc1.C[Si](C)(C)c1cnc(-c2ccc3oc4ccccc4c3c2)cc1-c1ccccc1.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-phenyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-phenyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid?
The InChIKey is ZTNACIONKOUISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NOSi.C26H22NOSi.4C11H8N.C2H6O.CHF3O3S.2CH4O.2Ir/c2*1-29(2,3)26-17-27-23(16-21(26)18-9-5-4-6-10-18)19-13-14-25-22(15-19)20-11-7-8-12-24(20)28-25;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;;/h4-17H,1-3H3;4-12,14-17H,1-3H3;4*1-6,8-9H;3H,2H2,1H3;(H,5,6,7);2*2H,1H3;;/q;5*-1;;;;;;+3.
What are the key properties of [6-(3H-dibenzofuran-3-id-2-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-phenyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid?
[6-(3H-dibenzofuran-3-id-2-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-phenyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid has a molecular weight of 2047.55 g/mol, XLogP of 23.32, 10 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-phenyl-3-pyridinyl]-trimethylsilane;(6-dibenzofuran-2-yl-4-phenyl-3-pyridinyl)-trimethylsilane;ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid is sourced from PubChem (CID 161227102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).