5-(3-bromophenyl)naphtho[1,2-b][1]benzofuran;naphtho[1,2-b][1]benzofuran-5-ylboronic acid

C38H24BBrO4 — CID 161013729

IUPAC5-(3-bromophenyl)naphtho[1,2-b][1]benzofuran;naphtho[1,2-b][1]benzofuran-5-ylboronic acid
SMILESBrc1cccc(-c2cc3c4ccccc4oc3c3ccccc23)c1.OB(O)c1cc2c3ccccc3oc2c2ccccc12
InChIInChI=1S/C22H13BrO.C16H11BO3/c23-15-7-5-6-14(12-15)19-13-20-17-9-3-4-11-21(17)24-22(20)18-10-2-1-8-16(18)19;18-17(19)14-9-13-11-6-3-4-8-15(11)20-16(13)12-7-2-1-5-10(12)14/h1-13H;1-9,18-19H
InChIKeyTXLKCBOFFQOIPJ-UHFFFAOYSA-N
MW635.32 g/mol
LogP9.59
Rot. Bonds2

About 5-(3-bromophenyl)naphtho[1,2-b][1]benzofuran;naphtho[1,2-b][1]benzofuran-5-ylboronic acid

5-(3-bromophenyl)naphtho[1,2-b][1]benzofuran;naphtho[1,2-b][1]benzofuran-5-ylboronic acid (PubChem CID 161013729) has the molecular formula C38H24BBrO4 and a molecular weight of 635.32 g/mol. Its IUPAC name is 5-(3-bromophenyl)naphtho[1,2-b][1]benzofuran;naphtho[1,2-b][1]benzofuran-5-ylboronic acid.

Molecular Properties

Compound Name5-(3-bromophenyl)naphtho[1,2-b][1]benzofuran;naphtho[1,2-b][1]benzofuran-5-ylboronic acid
PubChem CID161013729
Molecular FormulaC38H24BBrO4
Molecular Weight635.32 g/mol
Exact Mass634.10
IUPAC Name5-(3-bromophenyl)naphtho[1,2-b][1]benzofuran;naphtho[1,2-b][1]benzofuran-5-ylboronic acid
SMILESBrc1cccc(-c2cc3c4ccccc4oc3c3ccccc23)c1.OB(O)c1cc2c3ccccc3oc2c2ccccc12
InChIInChI=1S/C22H13BrO.C16H11BO3/c23-15-7-5-6-14(12-15)19-13-20-17-9-3-4-11-21(17)24-22(20)18-10-2-1-8-16(18)19;18-17(19)14-9-13-11-6-3-4-8-15(11)20-16(13)12-7-2-1-5-10(12)14/h1-13H;1-9,18-19H
InChIKeyTXLKCBOFFQOIPJ-UHFFFAOYSA-N
XLogP9.59
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.32
LogP ≤ 59.59
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

naphtho[1,2-b][1]benzofuran-4-ylboronic acid
CID 142752835
(8-bromodibenzofuran-4-yl)boronic acid
CID 142752650
4-(3-bromophenyl)dibenzofuran;methane;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran
CID 162217055
(4-dibenzofuran-4-ylnaphthalen-1-yl)boronic acid
CID 155730533
5-[4-(4-methylphenyl)phenyl]naphtho[1,2-b][1]benzofuran
CID 118887094
16-[3-(10-phenylanthracen-9-yl)phenyl]-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130185277
4-bromoaniline;4-(4-dibenzofuran-4-ylnaphthalen-1-yl)aniline;(4-dibenzofuran-4-ylnaphthalen-1-yl)boronic acid
CID 167676389
4-(3-bromophenyl)-2-(2-ethylphenyl)-3-methyldibenzofuran
CID 70817016
4-(3-bromo-5-dibenzofuran-4-ylphenyl)dibenzofuran;methane
CID 142380453
4-[3-bromo-5-(3,5-diphenylphenyl)phenyl]dibenzofuran
CID 142380750
3-(3-naphtho[1,2-b][1]benzofuran-5-ylphenyl)benzonitrile
CID 70847305
2-(3-bromophenyl)dibenzofuran;[10-(3-phenanthren-9-ylphenyl)anthracen-9-yl]boronic acid;2-[3-[10-(3-phenanthren-9-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 160536031

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)naphtho[1,2-b][1]benzofuran;naphtho[1,2-b][1]benzofuran-5-ylboronic acid?
The IUPAC name of 5-(3-bromophenyl)naphtho[1,2-b][1]benzofuran;naphtho[1,2-b][1]benzofuran-5-ylboronic acid (CID 161013729) is 5-(3-bromophenyl)naphtho[1,2-b][1]benzofuran;naphtho[1,2-b][1]benzofuran-5-ylboronic acid.
What is the SMILES notation for 5-(3-bromophenyl)naphtho[1,2-b][1]benzofuran;naphtho[1,2-b][1]benzofuran-5-ylboronic acid?
The canonical SMILES for 5-(3-bromophenyl)naphtho[1,2-b][1]benzofuran;naphtho[1,2-b][1]benzofuran-5-ylboronic acid is Brc1cccc(-c2cc3c4ccccc4oc3c3ccccc23)c1.OB(O)c1cc2c3ccccc3oc2c2ccccc12.
What is the InChIKey of 5-(3-bromophenyl)naphtho[1,2-b][1]benzofuran;naphtho[1,2-b][1]benzofuran-5-ylboronic acid?
The InChIKey is TXLKCBOFFQOIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrO.C16H11BO3/c23-15-7-5-6-14(12-15)19-13-20-17-9-3-4-11-21(17)24-22(20)18-10-2-1-8-16(18)19;18-17(19)14-9-13-11-6-3-4-8-15(11)20-16(13)12-7-2-1-5-10(12)14/h1-13H;1-9,18-19H.
What are the key properties of 5-(3-bromophenyl)naphtho[1,2-b][1]benzofuran;naphtho[1,2-b][1]benzofuran-5-ylboronic acid?
5-(3-bromophenyl)naphtho[1,2-b][1]benzofuran;naphtho[1,2-b][1]benzofuran-5-ylboronic acid has a molecular weight of 635.32 g/mol, XLogP of 9.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)naphtho[1,2-b][1]benzofuran;naphtho[1,2-b][1]benzofuran-5-ylboronic acid is sourced from PubChem (CID 161013729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).