[4-(4-naphthalen-1-yl-N-naphtho[2,3-b][1]benzofuran-4-ylanilino)phenyl]boronic acid

C38H26BNO3 — CID 176616764

IUPAC[4-(4-naphthalen-1-yl-N-naphtho[2,3-b][1]benzofuran-4-ylanilino)phenyl]boronic acid
SMILESOB(O)c1ccc(N(c2ccc(-c3cccc4ccccc34)cc2)c2cccc3c2oc2cc4ccccc4cc23)cc1
InChIInChI=1S/C38H26BNO3/c41-39(42)29-17-21-31(22-18-29)40(30-19-15-26(16-20-30)33-12-5-10-25-7-3-4-11-32(25)33)36-14-6-13-34-35-23-27-8-1-2-9-28(27)24-37(35)43-38(34)36/h1-24,41-42H
InChIKeyWLSOPBZBOFEGEL-UHFFFAOYSA-N
MW555.44 g/mol
LogP8.71
Rot. Bonds5

About [4-(4-naphthalen-1-yl-N-naphtho[2,3-b][1]benzofuran-4-ylanilino)phenyl]boronic acid

[4-(4-naphthalen-1-yl-N-naphtho[2,3-b][1]benzofuran-4-ylanilino)phenyl]boronic acid (PubChem CID 176616764) has the molecular formula C38H26BNO3 and a molecular weight of 555.44 g/mol. Its IUPAC name is [4-(4-naphthalen-1-yl-N-naphtho[2,3-b][1]benzofuran-4-ylanilino)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(4-naphthalen-1-yl-N-naphtho[2,3-b][1]benzofuran-4-ylanilino)phenyl]boronic acid
PubChem CID176616764
Molecular FormulaC38H26BNO3
Molecular Weight555.44 g/mol
Exact Mass555.20
IUPAC Name[4-(4-naphthalen-1-yl-N-naphtho[2,3-b][1]benzofuran-4-ylanilino)phenyl]boronic acid
SMILESOB(O)c1ccc(N(c2ccc(-c3cccc4ccccc34)cc2)c2cccc3c2oc2cc4ccccc4cc23)cc1
InChIInChI=1S/C38H26BNO3/c41-39(42)29-17-21-31(22-18-29)40(30-19-15-26(16-20-30)33-12-5-10-25-7-3-4-11-32(25)33)36-14-6-13-34-35-23-27-8-1-2-9-28(27)24-37(35)43-38(34)36/h1-24,41-42H
InChIKeyWLSOPBZBOFEGEL-UHFFFAOYSA-N
XLogP8.71
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.44
LogP ≤ 58.71
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

N-(4-naphthalen-1-ylphenyl)-2-naphtho[2,3-b][1]benzofuran-4-yl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 174275617
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenylnaphtho[2,3-b][1]benzofuran-4-amine
CID 167181830
N,N-bis(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzofuran-8-amine
CID 130290124
N-dibenzofuran-2-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]naphtho[2,3-b][1]benzofuran-4-amine
CID 169285185
N-(2-naphtho[2,3-b][1]benzofuran-2-ylphenyl)-N-(4-phenanthren-1-ylphenyl)dibenzofuran-4-amine
CID 174285658
N-(3-dibenzofuran-2-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]dibenzofuran-4-amine
CID 170535179
6-(4-naphthalen-1-ylphenyl)-N,N-diphenylnaphtho[2,3-b][1]benzofuran-4-amine
CID 169295749
11,11-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)fluoreno[3,2-b][1]benzofuran-4-amine
CID 134393027
N-(4-dibenzofuran-4-ylphenyl)-2-(2-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 155374408
N-(2-naphtho[2,3-b][1]benzofuran-4-ylphenyl)-N-(4-phenanthren-1-ylphenyl)-3,4-diphenylaniline
CID 174275343
N-naphthalen-2-yl-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]dibenzofuran-4-amine
CID 172501495
N-(4-naphthalen-1-ylphenyl)-N-(2-naphtho[2,3-b][1]benzofuran-1-ylphenyl)dibenzofuran-2-amine
CID 174278954

Frequently Asked Questions

What is the IUPAC name of [4-(4-naphthalen-1-yl-N-naphtho[2,3-b][1]benzofuran-4-ylanilino)phenyl]boronic acid?
The IUPAC name of [4-(4-naphthalen-1-yl-N-naphtho[2,3-b][1]benzofuran-4-ylanilino)phenyl]boronic acid (CID 176616764) is [4-(4-naphthalen-1-yl-N-naphtho[2,3-b][1]benzofuran-4-ylanilino)phenyl]boronic acid.
What is the SMILES notation for [4-(4-naphthalen-1-yl-N-naphtho[2,3-b][1]benzofuran-4-ylanilino)phenyl]boronic acid?
The canonical SMILES for [4-(4-naphthalen-1-yl-N-naphtho[2,3-b][1]benzofuran-4-ylanilino)phenyl]boronic acid is OB(O)c1ccc(N(c2ccc(-c3cccc4ccccc34)cc2)c2cccc3c2oc2cc4ccccc4cc23)cc1.
What is the InChIKey of [4-(4-naphthalen-1-yl-N-naphtho[2,3-b][1]benzofuran-4-ylanilino)phenyl]boronic acid?
The InChIKey is WLSOPBZBOFEGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26BNO3/c41-39(42)29-17-21-31(22-18-29)40(30-19-15-26(16-20-30)33-12-5-10-25-7-3-4-11-32(25)33)36-14-6-13-34-35-23-27-8-1-2-9-28(27)24-37(35)43-38(34)36/h1-24,41-42H.
What are the key properties of [4-(4-naphthalen-1-yl-N-naphtho[2,3-b][1]benzofuran-4-ylanilino)phenyl]boronic acid?
[4-(4-naphthalen-1-yl-N-naphtho[2,3-b][1]benzofuran-4-ylanilino)phenyl]boronic acid has a molecular weight of 555.44 g/mol, XLogP of 8.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-naphthalen-1-yl-N-naphtho[2,3-b][1]benzofuran-4-ylanilino)phenyl]boronic acid is sourced from PubChem (CID 176616764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).