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

C36H34BF5O6S2 — CID 164898856

IUPAC1-(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
SMILESCOc1ccc(C(=O)CS(C)(C)OB(OS(C)(C)CC(=O)c2ccc(OC)c3ccccc23)c2c(F)c(F)c(F)c(F)c2F)c2ccccc12
InChIInChI=1S/C36H34BF5O6S2/c1-45-29-17-15-23(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/h7-18H,19-20H2,1-6H3
InChIKeyCZSBIMLXORWRPE-UHFFFAOYSA-N
MW732.60 g/mol
LogP8.16
Rot. Bonds13

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 164898856) has the molecular formula C36H34BF5O6S2 and a molecular weight of 732.60 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 Name1-(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 CID164898856
Molecular FormulaC36H34BF5O6S2
Molecular Weight732.60 g/mol
Exact Mass732.18
IUPAC Name1-(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
SMILESCOc1ccc(C(=O)CS(C)(C)OB(OS(C)(C)CC(=O)c2ccc(OC)c3ccccc23)c2c(F)c(F)c(F)c(F)c2F)c2ccccc12
InChIInChI=1S/C36H34BF5O6S2/c1-45-29-17-15-23(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/h7-18H,19-20H2,1-6H3
InChIKeyCZSBIMLXORWRPE-UHFFFAOYSA-N
XLogP8.16
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.60
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 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 with MolForge

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Related Compounds

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
1-(4-methoxynaphthalen-1-yl)-2-methylsulfanylethanone
CID 147751459
4-(4-methoxynaphthalen-1-yl)-4-oxobutanamide
CID 91102040
2-[2-(4-methoxynaphthalen-1-yl)-2-oxoethoxy]acetic acid
CID 61328364
[4-(4-methoxynaphthalen-1-yl)-4-oxobutan-2-yl]-methylsulfanium
CID 149125335
[2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-methyl-(trifluoromethyl)sulfanium;methylsulfanylmethane
CID 171929339
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8597308
2-(4-aminophenoxy)-1-(4-methoxynaphthalen-1-yl)ethanone
CID 46307754
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8597334
[2-(2-methoxyphenyl)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596344
1-(4-methoxynaphthalen-1-yl)propan-2-one
CID 70461266
2-(2-hydroxyethylamino)ethanol;4-(4-methoxynaphthalen-1-yl)-4-oxobutanoic acid
CID 71587270

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 164898856) 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.
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 CZSBIMLXORWRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34BF5O6S2/c1-45-29-17-15-23(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/h7-18H,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 732.60 g/mol, XLogP of 8.16, 13 rotatable bonds, 0 hydrogen bond donors, and 6 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 164898856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).