2-[4-(5-bromopentyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H26BBrO2 — CID 167995454

IUPAC2-[4-(5-bromopentyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(CCCCCBr)cc2)OC1(C)C
InChIInChI=1S/C17H26BBrO2/c1-16(2)17(3,4)21-18(20-16)15-11-9-14(10-12-15)8-6-5-7-13-19/h9-12H,5-8,13H2,1-4H3
InChIKeyHBICJUPZSTYKIH-UHFFFAOYSA-N
MW353.11 g/mol
LogP4.09
Rot. Bonds6

About 2-[4-(5-bromopentyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-(5-bromopentyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 167995454) has the molecular formula C17H26BBrO2 and a molecular weight of 353.11 g/mol. Its IUPAC name is 2-[4-(5-bromopentyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(5-bromopentyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID167995454
Molecular FormulaC17H26BBrO2
Molecular Weight353.11 g/mol
Exact Mass352.12
IUPAC Name2-[4-(5-bromopentyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(CCCCCBr)cc2)OC1(C)C
InChIInChI=1S/C17H26BBrO2/c1-16(2)17(3,4)21-18(20-16)15-11-9-14(10-12-15)8-6-5-7-13-19/h9-12H,5-8,13H2,1-4H3
InChIKeyHBICJUPZSTYKIH-UHFFFAOYSA-N
XLogP4.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.11
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-chloroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176899707
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774
1,4-bis(8-bromooctyl)benzene
CID 19907449
4-N-(4-fluorophenyl)-4-N-(4-hexylphenyl)-1-N,1-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,4-diamine
CID 162474758
2-[4-(chloromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739086
N-[4-(4-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
CID 153472793
2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfonamide
CID 90957822
CID 178071001
CID 178071001
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one
CID 58677932
tert-butyl N-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]phenyl]carbamate
CID 166116802
3,5-bis[4-(3-hydroxypropyl)phenyl]phenol;3,5-dibromophenol;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
CID 158680845

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromopentyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(5-bromopentyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 167995454) is 2-[4-(5-bromopentyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(5-bromopentyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(5-bromopentyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(CCCCCBr)cc2)OC1(C)C.
What is the InChIKey of 2-[4-(5-bromopentyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is HBICJUPZSTYKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BBrO2/c1-16(2)17(3,4)21-18(20-16)15-11-9-14(10-12-15)8-6-5-7-13-19/h9-12H,5-8,13H2,1-4H3.
What are the key properties of 2-[4-(5-bromopentyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-(5-bromopentyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 353.11 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromopentyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 167995454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).