1-bromo-6-naphthalen-1-yldibenzofuran;(6-naphthalen-1-yldibenzofuran-1-yl)boronic acid

C44H28BBrO4 — CID 159775493

IUPAC1-bromo-6-naphthalen-1-yldibenzofuran;(6-naphthalen-1-yldibenzofuran-1-yl)boronic acid
SMILESBrc1cccc2oc3c(-c4cccc5ccccc45)cccc3c12.OB(O)c1cccc2oc3c(-c4cccc5ccccc45)cccc3c12
InChIInChI=1S/C22H15BO3.C22H13BrO/c24-23(25)19-12-5-13-20-21(19)18-11-4-10-17(22(18)26-20)16-9-3-7-14-6-1-2-8-15(14)16;23-19-12-5-13-20-21(19)18-11-4-10-17(22(18)24-20)16-9-3-7-14-6-1-2-8-15(14)16/h1-13,24-25H;1-13H
InChIKeyNGRJKQOZOLDZCW-UHFFFAOYSA-N
MW711.42 g/mol
LogP11.25
Rot. Bonds3

About 1-bromo-6-naphthalen-1-yldibenzofuran;(6-naphthalen-1-yldibenzofuran-1-yl)boronic acid

1-bromo-6-naphthalen-1-yldibenzofuran;(6-naphthalen-1-yldibenzofuran-1-yl)boronic acid (PubChem CID 159775493) has the molecular formula C44H28BBrO4 and a molecular weight of 711.42 g/mol. Its IUPAC name is 1-bromo-6-naphthalen-1-yldibenzofuran;(6-naphthalen-1-yldibenzofuran-1-yl)boronic acid.

Molecular Properties

Compound Name1-bromo-6-naphthalen-1-yldibenzofuran;(6-naphthalen-1-yldibenzofuran-1-yl)boronic acid
PubChem CID159775493
Molecular FormulaC44H28BBrO4
Molecular Weight711.42 g/mol
Exact Mass710.13
IUPAC Name1-bromo-6-naphthalen-1-yldibenzofuran;(6-naphthalen-1-yldibenzofuran-1-yl)boronic acid
SMILESBrc1cccc2oc3c(-c4cccc5ccccc45)cccc3c12.OB(O)c1cccc2oc3c(-c4cccc5ccccc45)cccc3c12
InChIInChI=1S/C22H15BO3.C22H13BrO/c24-23(25)19-12-5-13-20-21(19)18-11-4-10-17(22(18)26-20)16-9-3-7-14-6-1-2-8-15(14)16;23-19-12-5-13-20-21(19)18-11-4-10-17(22(18)24-20)16-9-3-7-14-6-1-2-8-15(14)16/h1-13,24-25H;1-13H
InChIKeyNGRJKQOZOLDZCW-UHFFFAOYSA-N
XLogP11.25
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.42
LogP ≤ 511.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-6-naphthalen-1-yldibenzofuran
CID 134401872
(2-naphthalen-1-ylphenyl)boronic acid
CID 66736681
(4-dibenzofuran-4-ylnaphthalen-1-yl)boronic acid
CID 155730533
8-(10-naphthalen-1-yl-8-naphtho[2,1-b][1]benzofuran-8-ylanthracen-1-yl)naphtho[2,1-b][1]benzofuran
CID 155333434
4-bromo-6-dibenzofuran-4-yldibenzofuran
CID 147905511
(6-dibenzofuran-4-yldibenzothiophen-4-yl)boronic acid
CID 162462207
3-bromo-2-nitroaniline;dibenzofuran-4-ylboronic acid;3-dibenzofuran-4-yl-2-nitroaniline
CID 161149973
4-bromoaniline;4-(4-dibenzofuran-4-ylnaphthalen-1-yl)aniline;(4-dibenzofuran-4-ylnaphthalen-1-yl)boronic acid
CID 167676389
CID 161494489
CID 161494489
6-naphthalen-1-yl-1-[10-[(2-naphthalen-1-ylphenyl)methyl]anthracen-9-yl]dibenzofuran
CID 167394382
naphtho[1,2-b][1]benzofuran-4-ylboronic acid
CID 142752835
1-(8-naphthalen-1-ylpyren-1-yl)-6-phenyldibenzofuran
CID 170658024

Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-naphthalen-1-yldibenzofuran;(6-naphthalen-1-yldibenzofuran-1-yl)boronic acid?
The IUPAC name of 1-bromo-6-naphthalen-1-yldibenzofuran;(6-naphthalen-1-yldibenzofuran-1-yl)boronic acid (CID 159775493) is 1-bromo-6-naphthalen-1-yldibenzofuran;(6-naphthalen-1-yldibenzofuran-1-yl)boronic acid.
What is the SMILES notation for 1-bromo-6-naphthalen-1-yldibenzofuran;(6-naphthalen-1-yldibenzofuran-1-yl)boronic acid?
The canonical SMILES for 1-bromo-6-naphthalen-1-yldibenzofuran;(6-naphthalen-1-yldibenzofuran-1-yl)boronic acid is Brc1cccc2oc3c(-c4cccc5ccccc45)cccc3c12.OB(O)c1cccc2oc3c(-c4cccc5ccccc45)cccc3c12.
What is the InChIKey of 1-bromo-6-naphthalen-1-yldibenzofuran;(6-naphthalen-1-yldibenzofuran-1-yl)boronic acid?
The InChIKey is NGRJKQOZOLDZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BO3.C22H13BrO/c24-23(25)19-12-5-13-20-21(19)18-11-4-10-17(22(18)26-20)16-9-3-7-14-6-1-2-8-15(14)16;23-19-12-5-13-20-21(19)18-11-4-10-17(22(18)24-20)16-9-3-7-14-6-1-2-8-15(14)16/h1-13,24-25H;1-13H.
What are the key properties of 1-bromo-6-naphthalen-1-yldibenzofuran;(6-naphthalen-1-yldibenzofuran-1-yl)boronic acid?
1-bromo-6-naphthalen-1-yldibenzofuran;(6-naphthalen-1-yldibenzofuran-1-yl)boronic acid has a molecular weight of 711.42 g/mol, XLogP of 11.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-naphthalen-1-yldibenzofuran;(6-naphthalen-1-yldibenzofuran-1-yl)boronic acid is sourced from PubChem (CID 159775493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).