ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane;trimethyl-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane

C98H106F3Ir2N8O8SSi2-2 — CID 157408832

About ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane;trimethyl-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane

ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane;trimethyl-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane (PubChem CID 157408832) has the molecular formula C98H106F3Ir2N8O8SSi2-2 and a molecular weight of 2053.64 g/mol. Its IUPAC name is ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane;trimethyl-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane.

Molecular Properties

• Compound Name: ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane;trimethyl-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane
• PubChem CID: 157408832
• Molecular Formula: C98H106F3Ir2N8O8SSi2-2
• Molecular Weight: 2053.64 g/mol
• Exact Mass: 2053.66
• IUPAC Name: ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane;trimethyl-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane
• SMILES: C.CCO.CO.CO.Cc1ccc2c(n1)oc1c[c-]c(-c3cc(CC(C)C)c([Si](C)(C)C)cn3)cc12.Cc1ccc2c(n1)oc1ccc(-c3cc(CC(C)C)c([Si](C)(C)C)cn3)cc12.O=S(=O)(O)C(F)(F)F.[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C24H28N2OSi.C24H27N2OSi.4C11H8N.C2H6O.CHF3O3S.2CH4O.CH4.2Ir/c2*1-15(2)11-18-13-21(25-14-23(18)28(4,5)6)17-8-10-22-20(12-17)19-9-7-16(3)26-24(19)27-22;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;;;/h7-10,12-15H,11H2,1-6H3;7,9-10,12-15H,11H2,1-6H3;4*1-6,8-9H;3H,2H2,1H3;(H,5,6,7);2*2H,1H3;1H4;;/q;5*-1;;;;;;;+3
• InChIKey: WKBBUIZKAYJDGP-UHFFFAOYSA-N
• XLogP: 22.43
• TPSA: 244.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2053.64
LogP ≤ 5	22.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane;trimethyl-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane?

The IUPAC name of ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane;trimethyl-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane (CID 157408832) is ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane;trimethyl-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane.

What is the SMILES notation for ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane;trimethyl-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane?

The canonical SMILES for ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane;trimethyl-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane is C.CCO.CO.CO.Cc1ccc2c(n1)oc1c[c-]c(-c3cc(CC(C)C)c([Si](C)(C)C)cn3)cc12.Cc1ccc2c(n1)oc1ccc(-c3cc(CC(C)C)c([Si](C)(C)C)cn3)cc12.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 ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane;trimethyl-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane?

The InChIKey is WKBBUIZKAYJDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2OSi.C24H27N2OSi.4C11H8N.C2H6O.CHF3O3S.2CH4O.CH4.2Ir/c2*1-15(2)11-18-13-21(25-14-23(18)28(4,5)6)17-8-10-22-20(12-17)19-9-7-16(3)26-24(19)27-22;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;;;/h7-10,12-15H,11H2,1-6H3;7,9-10,12-15H,11H2,1-6H3;4*1-6,8-9H;3H,2H2,1H3;(H,5,6,7);2*2H,1H3;1H4;;/q;5*-1;;;;;;;+3.

What are the key properties of ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane;trimethyl-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane?

ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane;trimethyl-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane has a molecular weight of 2053.64 g/mol, XLogP of 22.43, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane;trimethyl-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane is sourced from PubChem (CID 157408832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).