[6-(7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;[6-([1]benzofuro[2,3-b]pyridin-6-yl)-3-pyridinyl]-trimethylsilane;ethanol;iridium;iridium(3+);methanol;trifluoromethanesulfonic acid;tetrakis(trimethyl-(6-phenyl-3-pyridinyl)silane)

C99H114F3Ir2N8O8SSi6-2 — CID 159414577

IUPAC[6-(7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;[6-([1]benzofuro[2,3-b]pyridin-6-yl)-3-pyridinyl]-trimethylsilane;ethanol;iridium;iridium(3+);methanol;trifluoromethanesulfonic acid;tetrakis(trimethyl-(6-phenyl-3-pyridinyl)silane)
SMILESCCO.CO.CO.C[Si](C)(C)c1ccc(-c2[c-]cc3oc4ncccc4c3c2)nc1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.C[Si](C)(C)c1ccc(-c2ccc3oc4ncccc4c3c2)nc1.O=S(=O)(O)C(F)(F)F.[Ir+3].[Ir]
InChIInChI=1S/C19H18N2OSi.C19H17N2OSi.4C14H16NSi.C2H6O.CHF3O3S.2CH4O.2Ir/c2*1-23(2,3)14-7-8-17(21-12-14)13-6-9-18-16(11-13)15-5-4-10-20-19(15)22-18;4*1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;1-2-3;2-1(3,4)8(5,6)7;2*1-2;;/h4-12H,1-3H3;4-5,7-12H,1-3H3;4*4-7,9-11H,1-3H3;3H,2H2,1H3;(H,5,6,7);2*2H,1H3;;/q;5*-1;;;;;;+3
InChIKeyQCUCBBPVFQRTEC-UHFFFAOYSA-N
MW2186.06 g/mol
LogP20.96
Rot. Bonds12

About [6-(7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;[6-([1]benzofuro[2,3-b]pyridin-6-yl)-3-pyridinyl]-trimethylsilane;ethanol;iridium;iridium(3+);methanol;trifluoromethanesulfonic acid;tetrakis(trimethyl-(6-phenyl-3-pyridinyl)silane)

[6-(7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;[6-([1]benzofuro[2,3-b]pyridin-6-yl)-3-pyridinyl]-trimethylsilane;ethanol;iridium;iridium(3+);methanol;trifluoromethanesulfonic acid;tetrakis(trimethyl-(6-phenyl-3-pyridinyl)silane) (PubChem CID 159414577) has the molecular formula C99H114F3Ir2N8O8SSi6-2 and a molecular weight of 2186.06 g/mol. Its IUPAC name is [6-(7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;[6-([1]benzofuro[2,3-b]pyridin-6-yl)-3-pyridinyl]-trimethylsilane;ethanol;iridium;iridium(3+);methanol;trifluoromethanesulfonic acid;tetrakis(trimethyl-(6-phenyl-3-pyridinyl)silane).

Molecular Properties

Compound Name[6-(7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;[6-([1]benzofuro[2,3-b]pyridin-6-yl)-3-pyridinyl]-trimethylsilane;ethanol;iridium;iridium(3+);methanol;trifluoromethanesulfonic acid;tetrakis(trimethyl-(6-phenyl-3-pyridinyl)silane)
PubChem CID159414577
Molecular FormulaC99H114F3Ir2N8O8SSi6-2
Molecular Weight2186.06 g/mol
Exact Mass2185.63
IUPAC Name[6-(7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;[6-([1]benzofuro[2,3-b]pyridin-6-yl)-3-pyridinyl]-trimethylsilane;ethanol;iridium;iridium(3+);methanol;trifluoromethanesulfonic acid;tetrakis(trimethyl-(6-phenyl-3-pyridinyl)silane)
SMILESCCO.CO.CO.C[Si](C)(C)c1ccc(-c2[c-]cc3oc4ncccc4c3c2)nc1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.C[Si](C)(C)c1ccc(-c2ccc3oc4ncccc4c3c2)nc1.O=S(=O)(O)C(F)(F)F.[Ir+3].[Ir]
InChIInChI=1S/C19H18N2OSi.C19H17N2OSi.4C14H16NSi.C2H6O.CHF3O3S.2CH4O.2Ir/c2*1-23(2,3)14-7-8-17(21-12-14)13-6-9-18-16(11-13)15-5-4-10-20-19(15)22-18;4*1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;1-2-3;2-1(3,4)8(5,6)7;2*1-2;;/h4-12H,1-3H3;4-5,7-12H,1-3H3;4*4-7,9-11H,1-3H3;3H,2H2,1H3;(H,5,6,7);2*2H,1H3;;/q;5*-1;;;;;;+3
InChIKeyQCUCBBPVFQRTEC-UHFFFAOYSA-N
XLogP20.96
TPSA244.46 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002186.06
LogP ≤ 520.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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'}

Analyze [6-(7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;[6-([1]benzofuro[2,3-b]pyridin-6-yl)-3-pyridinyl]-trimethylsilane;ethanol;iridium;iridium(3+);methanol;trifluoromethanesulfonic acid;tetrakis(trimethyl-(6-phenyl-3-pyridinyl)silane) with MolForge

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Related Compounds

ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid;tetrakis(trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane)
CID 160553408
4-(2-deuteriopropan-2-yl)-2-[8-(4-fluorophenyl)-3H-dibenzofuran-3-id-2-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166577147
iridium;4-phenyl-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)-5-(trideuteriomethyl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578426
[6-(2H-[1]benzofuro[2,3-b]pyridin-2-id-3-yl)-3-pyridinyl]-trimethylsilane;[6-(7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;tris(iridium);trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane;tris(trimethyl-(6-phenyl-3-pyridinyl)silane)
CID 158870290
4-(2-deuteriopropan-2-yl)-2-(8-phenyl-2H-dibenzofuran-2-id-3-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578701
[4-[7-[6-([1]benzofuro[2,3-b]pyridin-6-yl)-3-pyridinyl]naphthalen-2-yl]phenyl]-trimethylsilane
CID 169294079
iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 140719874
iridium;trimethyl-(6-phenyl-3-pyridinyl)silane;trimethyl-[8-(4-propan-2-yl-2-pyridinyl)-7H-dibenzofuran-7-id-3-yl]silane
CID 164832475
iridium;4-methyl-5-phenyl-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578810
iridium;trimethyl-(6-phenyl-3-pyridinyl)silane;trimethyl-[8-(4-propan-2-yl-2-pyridinyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-5-yl]germane
CID 164832379
2-[3-[dideuterio(phenyl)methyl]-4-phenylbenzene-6-id-1-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 162709659
iridium;2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578500

Frequently Asked Questions

What is the IUPAC name of [6-(7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;[6-([1]benzofuro[2,3-b]pyridin-6-yl)-3-pyridinyl]-trimethylsilane;ethanol;iridium;iridium(3+);methanol;trifluoromethanesulfonic acid;tetrakis(trimethyl-(6-phenyl-3-pyridinyl)silane)?
The IUPAC name of [6-(7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;[6-([1]benzofuro[2,3-b]pyridin-6-yl)-3-pyridinyl]-trimethylsilane;ethanol;iridium;iridium(3+);methanol;trifluoromethanesulfonic acid;tetrakis(trimethyl-(6-phenyl-3-pyridinyl)silane) (CID 159414577) is [6-(7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;[6-([1]benzofuro[2,3-b]pyridin-6-yl)-3-pyridinyl]-trimethylsilane;ethanol;iridium;iridium(3+);methanol;trifluoromethanesulfonic acid;tetrakis(trimethyl-(6-phenyl-3-pyridinyl)silane).
What is the SMILES notation for [6-(7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;[6-([1]benzofuro[2,3-b]pyridin-6-yl)-3-pyridinyl]-trimethylsilane;ethanol;iridium;iridium(3+);methanol;trifluoromethanesulfonic acid;tetrakis(trimethyl-(6-phenyl-3-pyridinyl)silane)?
The canonical SMILES for [6-(7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;[6-([1]benzofuro[2,3-b]pyridin-6-yl)-3-pyridinyl]-trimethylsilane;ethanol;iridium;iridium(3+);methanol;trifluoromethanesulfonic acid;tetrakis(trimethyl-(6-phenyl-3-pyridinyl)silane) is CCO.CO.CO.C[Si](C)(C)c1ccc(-c2[c-]cc3oc4ncccc4c3c2)nc1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.C[Si](C)(C)c1ccc(-c2ccc3oc4ncccc4c3c2)nc1.O=S(=O)(O)C(F)(F)F.[Ir+3].[Ir].
What is the InChIKey of [6-(7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;[6-([1]benzofuro[2,3-b]pyridin-6-yl)-3-pyridinyl]-trimethylsilane;ethanol;iridium;iridium(3+);methanol;trifluoromethanesulfonic acid;tetrakis(trimethyl-(6-phenyl-3-pyridinyl)silane)?
The InChIKey is QCUCBBPVFQRTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OSi.C19H17N2OSi.4C14H16NSi.C2H6O.CHF3O3S.2CH4O.2Ir/c2*1-23(2,3)14-7-8-17(21-12-14)13-6-9-18-16(11-13)15-5-4-10-20-19(15)22-18;4*1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;1-2-3;2-1(3,4)8(5,6)7;2*1-2;;/h4-12H,1-3H3;4-5,7-12H,1-3H3;4*4-7,9-11H,1-3H3;3H,2H2,1H3;(H,5,6,7);2*2H,1H3;;/q;5*-1;;;;;;+3.
What are the key properties of [6-(7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;[6-([1]benzofuro[2,3-b]pyridin-6-yl)-3-pyridinyl]-trimethylsilane;ethanol;iridium;iridium(3+);methanol;trifluoromethanesulfonic acid;tetrakis(trimethyl-(6-phenyl-3-pyridinyl)silane)?
[6-(7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;[6-([1]benzofuro[2,3-b]pyridin-6-yl)-3-pyridinyl]-trimethylsilane;ethanol;iridium;iridium(3+);methanol;trifluoromethanesulfonic acid;tetrakis(trimethyl-(6-phenyl-3-pyridinyl)silane) has a molecular weight of 2186.06 g/mol, XLogP of 20.96, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;[6-([1]benzofuro[2,3-b]pyridin-6-yl)-3-pyridinyl]-trimethylsilane;ethanol;iridium;iridium(3+);methanol;trifluoromethanesulfonic acid;tetrakis(trimethyl-(6-phenyl-3-pyridinyl)silane) is sourced from PubChem (CID 159414577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).