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2-(4-{1-Ethyl-1-[3-methyl-4-(4,4,4-trifluoro-3-methoxymethoxy-3-trifluoromethyl-butyl)-phenyl]-propyl}-2-methyl-phenyl)-4,4,5,5-tetramethyl-[1,3,2]dioxaborolane

HCID 57708917
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Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

Standard SMILES
CCC(CC)(c1ccc(CCC(OCOC)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1
InChIKey
KUKBXUGQMJGSIT-UHFFFAOYSA-N
Molecular formula
C32H43BF6O4
Average molar mass
616.5 g/mol

Names & identifiers

Preferred name
2-(4-{1-Ethyl-1-[3-methyl-4-(4,4,4-trifluoro-3-methoxymethoxy-3-trifluoromethyl-butyl)-phenyl]-propyl}-2-methyl-phenyl)-4,4,5,5-tetramethyl-[1,3,2]dioxaborolane
IUPAC
4,4,5,5-tetramethyl-2-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]-1,3,2-dioxaborolane

Names & synonyms

2-(4-{1-ethyl-1-[3-methyl-4-(4,4,4-trifluoro-3-methoxymethoxy-3-trifluoromethyl-butyl)-phenyl]-propyl}-2-methyl-phenyl)-4,4,5,5-tetramethyl-[1,3,2]dioxaborolaneSCHEMBL15252312-(4-{1-ethyl-1-[3-methyl-4-(4,4,4-trifluoro-3-methoxymethoxy-3-trifluoromethyl-butyl)-phenyl]-propyl}-2-methyl-phenyl)-4,4,5,5-tetramethyl-[1,3,2]-dioxaborolane

Database identifiers

PubChem CID
57708917

Properties

Computed structural propertiesFilling in

Topological polar surface area
36.9 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
10
Rotatable bonds
11
Heavy atoms
43
Formal charge
0
Complexity
873

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Related reactions

4 records
New reaction record
HRID 206587 reaction equation
HRID 206587As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 546994 reaction equation
HRID 546994As productuspto-grants-2011_05
HRID 546995 reaction equation
HRID 546995As reactantuspto-grants-2011_05
HRID 812191 reaction equation
HRID 812191As productTest data from https://doi.org/10.1039/C8SC04228D

Compound notes

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