4-[[4-bromo-5-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]methyl]-4,5,5-trimethyl-2-[8-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]-1,3,2-dioxaborolane

C40H48BBrO6 — CID 174111191

IUPAC4-[[4-bromo-5-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]methyl]-4,5,5-trimethyl-2-[8-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc3cccc(CCOC4CCCCO4)c23)OC1(C)Cc1ccc(Br)c2c(CCOC3CCCCO3)cccc12
InChIInChI=1S/C40H48BBrO6/c1-39(2)40(3,27-31-19-20-34(42)38-30(13-9-15-32(31)38)22-26-46-36-18-5-7-24-44-36)48-41(47-39)33-16-10-14-28-11-8-12-29(37(28)33)21-25-45-35-17-4-6-23-43-35/h8-16,19-20,35-36H,4-7,17-18,21-27H2,1-3H3
InChIKeyVXEWIKIIDHHZQD-UHFFFAOYSA-N
MW715.53 g/mol
LogP8.45
Rot. Bonds11

About 4-[[4-bromo-5-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]methyl]-4,5,5-trimethyl-2-[8-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]-1,3,2-dioxaborolane

4-[[4-bromo-5-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]methyl]-4,5,5-trimethyl-2-[8-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]-1,3,2-dioxaborolane (PubChem CID 174111191) has the molecular formula C40H48BBrO6 and a molecular weight of 715.53 g/mol. Its IUPAC name is 4-[[4-bromo-5-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]methyl]-4,5,5-trimethyl-2-[8-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4-[[4-bromo-5-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]methyl]-4,5,5-trimethyl-2-[8-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]-1,3,2-dioxaborolane
PubChem CID174111191
Molecular FormulaC40H48BBrO6
Molecular Weight715.53 g/mol
Exact Mass714.27
IUPAC Name4-[[4-bromo-5-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]methyl]-4,5,5-trimethyl-2-[8-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc3cccc(CCOC4CCCCO4)c23)OC1(C)Cc1ccc(Br)c2c(CCOC3CCCCO3)cccc12
InChIInChI=1S/C40H48BBrO6/c1-39(2)40(3,27-31-19-20-34(42)38-30(13-9-15-32(31)38)22-26-46-36-18-5-7-24-44-36)48-41(47-39)33-16-10-14-28-11-8-12-29(37(28)33)21-25-45-35-17-4-6-23-43-35/h8-16,19-20,35-36H,4-7,17-18,21-27H2,1-3H3
InChIKeyVXEWIKIIDHHZQD-UHFFFAOYSA-N
XLogP8.45
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.53
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[4-bromo-5-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]methyl]-4,5,5-trimethyl-2-[8-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

4,4,5,5-tetramethyl-2-[2-[2-(oxan-2-yloxy)ethoxymethyl]phenyl]-1,3,2-dioxaborolane
CID 140883189
2-(naphthalen-1-ylmethoxy)oxane
CID 15471078
CID 87419221
CID 87419221
2-[2-(2-bromo-5-chlorophenyl)ethoxy]oxane
CID 170630411
[2-[2-(oxan-2-yloxy)ethyl]phenyl]boronic acid
CID 23152918
2-bromo-6-[2-(oxan-2-yloxy)ethyl]pyridine
CID 59665437
4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane
CID 133058867
[1-[[4-[2-(oxan-2-yloxy)ethyl]phenyl]methyl]cyclopentyl]methanamine
CID 18999475
6-methoxy-3-[[(2S)-oxan-2-yl]oxymethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 125499694
3-(oxan-2-yloxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 59515301
2-[2-(4-bromo-2-chloro-5-methoxyphenyl)ethoxy]oxane
CID 162682281
4,4,5,5-tetramethyl-2-[9-(oxan-2-yloxy)nonyl]-1,3,2-dioxaborolane
CID 138111435

Frequently Asked Questions

What is the IUPAC name of 4-[[4-bromo-5-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]methyl]-4,5,5-trimethyl-2-[8-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4-[[4-bromo-5-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]methyl]-4,5,5-trimethyl-2-[8-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]-1,3,2-dioxaborolane (CID 174111191) is 4-[[4-bromo-5-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]methyl]-4,5,5-trimethyl-2-[8-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4-[[4-bromo-5-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]methyl]-4,5,5-trimethyl-2-[8-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4-[[4-bromo-5-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]methyl]-4,5,5-trimethyl-2-[8-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]-1,3,2-dioxaborolane is CC1(C)OB(c2cccc3cccc(CCOC4CCCCO4)c23)OC1(C)Cc1ccc(Br)c2c(CCOC3CCCCO3)cccc12.
What is the InChIKey of 4-[[4-bromo-5-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]methyl]-4,5,5-trimethyl-2-[8-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]-1,3,2-dioxaborolane?
The InChIKey is VXEWIKIIDHHZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48BBrO6/c1-39(2)40(3,27-31-19-20-34(42)38-30(13-9-15-32(31)38)22-26-46-36-18-5-7-24-44-36)48-41(47-39)33-16-10-14-28-11-8-12-29(37(28)33)21-25-45-35-17-4-6-23-43-35/h8-16,19-20,35-36H,4-7,17-18,21-27H2,1-3H3.
What are the key properties of 4-[[4-bromo-5-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]methyl]-4,5,5-trimethyl-2-[8-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]-1,3,2-dioxaborolane?
4-[[4-bromo-5-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]methyl]-4,5,5-trimethyl-2-[8-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]-1,3,2-dioxaborolane has a molecular weight of 715.53 g/mol, XLogP of 8.45, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-bromo-5-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]methyl]-4,5,5-trimethyl-2-[8-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 174111191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).