[3-(3-isocyanophenyl)-5-naphthalen-1-ylphenyl]boronic acid

C23H16BNO2 — CID 171588979

IUPAC[3-(3-isocyanophenyl)-5-naphthalen-1-ylphenyl]boronic acid
SMILES[C-]#[N+]c1cccc(-c2cc(B(O)O)cc(-c3cccc4ccccc34)c2)c1
InChIInChI=1S/C23H16BNO2/c1-25-21-9-4-8-17(15-21)18-12-19(14-20(13-18)24(26)27)23-11-5-7-16-6-2-3-10-22(16)23/h2-15,26-27H
InChIKeyQRCFEIHHENYQMP-UHFFFAOYSA-N
MW349.20 g/mol
LogP4.40
Rot. Bonds3

About [3-(3-isocyanophenyl)-5-naphthalen-1-ylphenyl]boronic acid

[3-(3-isocyanophenyl)-5-naphthalen-1-ylphenyl]boronic acid (PubChem CID 171588979) has the molecular formula C23H16BNO2 and a molecular weight of 349.20 g/mol. Its IUPAC name is [3-(3-isocyanophenyl)-5-naphthalen-1-ylphenyl]boronic acid.

Molecular Properties

Compound Name[3-(3-isocyanophenyl)-5-naphthalen-1-ylphenyl]boronic acid
PubChem CID171588979
Molecular FormulaC23H16BNO2
Molecular Weight349.20 g/mol
Exact Mass349.13
IUPAC Name[3-(3-isocyanophenyl)-5-naphthalen-1-ylphenyl]boronic acid
SMILES[C-]#[N+]c1cccc(-c2cc(B(O)O)cc(-c3cccc4ccccc34)c2)c1
InChIInChI=1S/C23H16BNO2/c1-25-21-9-4-8-17(15-21)18-12-19(14-20(13-18)24(26)27)23-11-5-7-16-6-2-3-10-22(16)23/h2-15,26-27H
InChIKeyQRCFEIHHENYQMP-UHFFFAOYSA-N
XLogP4.40
TPSA44.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-fluoro-5-naphthalen-1-ylphenyl)boronic acid
CID 138113017
2-[4-[8-(3-isocyanophenyl)naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140848189
1-[4-[3-(4-naphthalen-1-ylphenyl)phenyl]phenyl]naphthalene
CID 10983707
9-[6-(3,5-dinaphthalen-1-ylphenyl)naphthalen-2-yl]-10-phenylanthracene
CID 58590178
1-(3-naphthalen-1-ylphenyl)-4-[4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]naphthalene
CID 123841203
1,4-bis[4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]naphthalene
CID 123399401
1-[3-naphthalen-2-yl-5-[4-[4-(3-naphthalen-1-yl-5-naphthalen-2-ylphenyl)phenyl]phenyl]phenyl]naphthalene
CID 18710973
9-naphthalen-2-yl-10-[3-naphthalen-2-yl-5-(3-naphthalen-2-ylphenyl)phenyl]anthracene;9-naphthalen-2-yl-10-(3-naphthalen-1-yl-5-phenylphenyl)anthracene;9-naphthalen-2-yl-10-[3-[3-(3-naphthalen-2-ylphenyl)phenyl]-5-phenylphenyl]anthracene;9-naphthalen-2-yl-10-[3-phenyl-5-(6-phenylnaphthalen-2-yl)phenyl]anthracene
CID 158188509
9-(4-naphthalen-1-ylphenyl)-10-[3-(4-naphthalen-1-ylphenyl)phenyl]anthracene
CID 58426694
1-(3-bromo-5-phenylphenyl)naphthalene
CID 67301635
8-[4-[3-naphthalen-1-yl-5-[3-(2,3,4,5,6,7,8,9,10-nonahydroxypyren-1-yl)phenyl]phenyl]phenyl]pyrene-1,2,3,4,5,6,7,9,10-nonol
CID 163708749
1-(3-naphthalen-2-ylphenyl)naphthalene
CID 153293143

Frequently Asked Questions

What is the IUPAC name of [3-(3-isocyanophenyl)-5-naphthalen-1-ylphenyl]boronic acid?
The IUPAC name of [3-(3-isocyanophenyl)-5-naphthalen-1-ylphenyl]boronic acid (CID 171588979) is [3-(3-isocyanophenyl)-5-naphthalen-1-ylphenyl]boronic acid.
What is the SMILES notation for [3-(3-isocyanophenyl)-5-naphthalen-1-ylphenyl]boronic acid?
The canonical SMILES for [3-(3-isocyanophenyl)-5-naphthalen-1-ylphenyl]boronic acid is [C-]#[N+]c1cccc(-c2cc(B(O)O)cc(-c3cccc4ccccc34)c2)c1.
What is the InChIKey of [3-(3-isocyanophenyl)-5-naphthalen-1-ylphenyl]boronic acid?
The InChIKey is QRCFEIHHENYQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BNO2/c1-25-21-9-4-8-17(15-21)18-12-19(14-20(13-18)24(26)27)23-11-5-7-16-6-2-3-10-22(16)23/h2-15,26-27H.
What are the key properties of [3-(3-isocyanophenyl)-5-naphthalen-1-ylphenyl]boronic acid?
[3-(3-isocyanophenyl)-5-naphthalen-1-ylphenyl]boronic acid has a molecular weight of 349.20 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-isocyanophenyl)-5-naphthalen-1-ylphenyl]boronic acid is sourced from PubChem (CID 171588979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).