1-(4-methoxynaphthalen-1-yl)-2-[[[[2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-dimethyl-λ4-sulfanyl]oxy-(2,3,4,5,6-pentafluorophenyl)boranyl]oxy-dimethyl-λ4-sulfanyl]ethanone

C144H136B4F20O24S8 — CID 164898855

About 1-(4-methoxynaphthalen-1-yl)-2-[[[[2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-dimethyl-λ4-sulfanyl]oxy-(2,3,4,5,6-pentafluorophenyl)boranyl]oxy-dimethyl-λ4-sulfanyl]ethanone

1-(4-methoxynaphthalen-1-yl)-2-[[[[2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-dimethyl-λ4-sulfanyl]oxy-(2,3,4,5,6-pentafluorophenyl)boranyl]oxy-dimethyl-λ4-sulfanyl]ethanone (PubChem CID 164898855) has the molecular formula C144H136B4F20O24S8 and a molecular weight of 2930.39 g/mol. Its IUPAC name is 1-(4-methoxynaphthalen-1-yl)-2-[[[[2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-dimethyl-λ4-sulfanyl]oxy-(2,3,4,5,6-pentafluorophenyl)boranyl]oxy-dimethyl-λ4-sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(4-methoxynaphthalen-1-yl)-2-[[[[2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-dimethyl-λ4-sulfanyl]oxy-(2,3,4,5,6-pentafluorophenyl)boranyl]oxy-dimethyl-λ4-sulfanyl]ethanone
• PubChem CID: 164898855
• Molecular Formula: C144H136B4F20O24S8
• Molecular Weight: 2930.39 g/mol
• Exact Mass: 2928.72
• IUPAC Name: 1-(4-methoxynaphthalen-1-yl)-2-[[[[2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-dimethyl-λ4-sulfanyl]oxy-(2,3,4,5,6-pentafluorophenyl)boranyl]oxy-dimethyl-λ4-sulfanyl]ethanone
• SMILES: COc1ccc(C(=O)CS(C)(C)OB(OS(C)(C)CC(=O)c2ccc(OC)c3ccccc23)c2c(F)c(F)c(F)c(F)c2F)c2ccccc12.COc1ccc(C(=O)CS(C)(C)OB(OS(C)(C)CC(=O)c2ccc(OC)c3ccccc23)c2c(F)c(F)c(F)c(F)c2F)c2ccccc12.COc1ccc(C(=O)CS(C)(C)OB(OS(C)(C)CC(=O)c2ccc(OC)c3ccccc23)c2c(F)c(F)c(F)c(F)c2F)c2ccccc12.COc1ccc(C(=O)CS(C)(C)OB(OS(C)(C)CC(=O)c2ccc(OC)c3ccccc23)c2c(F)c(F)c(F)c(F)c2F)c2ccccc12
• InChI: InChI=1S/4C36H34BF5O6S2/c4*1-45-29-17-15-23(21-11-7-9-13-25(21)29)27(43)19-49(3,4)47-37(31-32(38)34(40)36(42)35(41)33(31)39)48-50(5,6)20-28(44)24-16-18-30(46-2)26-14-10-8-12-22(24)26/h4*7-18H,19-20H2,1-6H3
• InChIKey: ALSCPJCURKLJQU-UHFFFAOYSA-N
• XLogP: 32.63
• TPSA: 284.24 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 52
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2930.39
LogP ≤ 5	32.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxynaphthalen-1-yl)-2-[[[[2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-dimethyl-λ4-sulfanyl]oxy-(2,3,4,5,6-pentafluorophenyl)boranyl]oxy-dimethyl-λ4-sulfanyl]ethanone?

The IUPAC name of 1-(4-methoxynaphthalen-1-yl)-2-[[[[2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-dimethyl-λ4-sulfanyl]oxy-(2,3,4,5,6-pentafluorophenyl)boranyl]oxy-dimethyl-λ4-sulfanyl]ethanone (CID 164898855) is 1-(4-methoxynaphthalen-1-yl)-2-[[[[2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-dimethyl-λ4-sulfanyl]oxy-(2,3,4,5,6-pentafluorophenyl)boranyl]oxy-dimethyl-λ4-sulfanyl]ethanone.

What is the SMILES notation for 1-(4-methoxynaphthalen-1-yl)-2-[[[[2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-dimethyl-λ4-sulfanyl]oxy-(2,3,4,5,6-pentafluorophenyl)boranyl]oxy-dimethyl-λ4-sulfanyl]ethanone?

The canonical SMILES for 1-(4-methoxynaphthalen-1-yl)-2-[[[[2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-dimethyl-λ4-sulfanyl]oxy-(2,3,4,5,6-pentafluorophenyl)boranyl]oxy-dimethyl-λ4-sulfanyl]ethanone is COc1ccc(C(=O)CS(C)(C)OB(OS(C)(C)CC(=O)c2ccc(OC)c3ccccc23)c2c(F)c(F)c(F)c(F)c2F)c2ccccc12.COc1ccc(C(=O)CS(C)(C)OB(OS(C)(C)CC(=O)c2ccc(OC)c3ccccc23)c2c(F)c(F)c(F)c(F)c2F)c2ccccc12.COc1ccc(C(=O)CS(C)(C)OB(OS(C)(C)CC(=O)c2ccc(OC)c3ccccc23)c2c(F)c(F)c(F)c(F)c2F)c2ccccc12.COc1ccc(C(=O)CS(C)(C)OB(OS(C)(C)CC(=O)c2ccc(OC)c3ccccc23)c2c(F)c(F)c(F)c(F)c2F)c2ccccc12.

What is the InChIKey of 1-(4-methoxynaphthalen-1-yl)-2-[[[[2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-dimethyl-λ4-sulfanyl]oxy-(2,3,4,5,6-pentafluorophenyl)boranyl]oxy-dimethyl-λ4-sulfanyl]ethanone?

The InChIKey is ALSCPJCURKLJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/4C36H34BF5O6S2/c4*1-45-29-17-15-23(21-11-7-9-13-25(21)29)27(43)19-49(3,4)47-37(31-32(38)34(40)36(42)35(41)33(31)39)48-50(5,6)20-28(44)24-16-18-30(46-2)26-14-10-8-12-22(24)26/h4*7-18H,19-20H2,1-6H3.

What are the key properties of 1-(4-methoxynaphthalen-1-yl)-2-[[[[2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-dimethyl-λ4-sulfanyl]oxy-(2,3,4,5,6-pentafluorophenyl)boranyl]oxy-dimethyl-λ4-sulfanyl]ethanone?

1-(4-methoxynaphthalen-1-yl)-2-[[[[2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-dimethyl-λ4-sulfanyl]oxy-(2,3,4,5,6-pentafluorophenyl)boranyl]oxy-dimethyl-λ4-sulfanyl]ethanone has a molecular weight of 2930.39 g/mol, XLogP of 32.63, 52 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxynaphthalen-1-yl)-2-[[[[2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-dimethyl-λ4-sulfanyl]oxy-(2,3,4,5,6-pentafluorophenyl)boranyl]oxy-dimethyl-λ4-sulfanyl]ethanone is sourced from PubChem (CID 164898855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).