[4-[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]phenyl]boronic acid

C29H20BNO2 — CID 142751458

IUPAC[4-[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]phenyl]boronic acid
SMILESN#Cc1ccc(-c2ccc(-c3ccc(-c4ccc(B(O)O)cc4)c4ccccc34)cc2)cc1
InChIInChI=1S/C29H20BNO2/c31-19-20-5-7-21(8-6-20)22-9-11-23(12-10-22)26-17-18-27(29-4-2-1-3-28(26)29)24-13-15-25(16-14-24)30(32)33/h1-18,32-33H
InChIKeyUPSNRGUYYPEUDI-UHFFFAOYSA-N
MW425.30 g/mol
LogP5.39
Rot. Bonds4

About [4-[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]phenyl]boronic acid

[4-[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]phenyl]boronic acid (PubChem CID 142751458) has the molecular formula C29H20BNO2 and a molecular weight of 425.30 g/mol. Its IUPAC name is [4-[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]phenyl]boronic acid
PubChem CID142751458
Molecular FormulaC29H20BNO2
Molecular Weight425.30 g/mol
Exact Mass425.16
IUPAC Name[4-[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]phenyl]boronic acid
SMILESN#Cc1ccc(-c2ccc(-c3ccc(-c4ccc(B(O)O)cc4)c4ccccc34)cc2)cc1
InChIInChI=1S/C29H20BNO2/c31-19-20-5-7-21(8-6-20)22-9-11-23(12-10-22)26-17-18-27(29-4-2-1-3-28(26)29)24-13-15-25(16-14-24)30(32)33/h1-18,32-33H
InChIKeyUPSNRGUYYPEUDI-UHFFFAOYSA-N
XLogP5.39
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.30
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]benzonitrile
CID 146326937
4-[4-[4-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 139516648
4-[4-(7,10-diphenylfluoranthen-3-yl)phenyl]benzonitrile
CID 70847246
[4-(4-cyanophenoxy)phenyl]boronic acid
CID 23642221
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
4-[4-[4-(2-chloroquinazolin-4-yl)naphthalen-1-yl]phenyl]benzonitrile;[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]boronic acid;2,4-dichloroquinazoline;4-[4-[4-(4-methylphenyl)phenyl]naphthalen-1-yl]-2-phenylquinazoline;phenylboronic acid
CID 163766726
4-[4-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile
CID 70847205
4-[4-[5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 146653688
[4-[2-[2-(3-cyanophenyl)phenyl]phenyl]-3-phenylphenyl]boronic acid
CID 176582723
4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 140958538
(4-cyanophenyl)boronic acid;4-(4-hydroxy-3-methoxyphenyl)benzonitrile
CID 159439294
4-phenanthren-9-ylbenzonitrile
CID 89027020

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]phenyl]boronic acid?
The IUPAC name of [4-[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]phenyl]boronic acid (CID 142751458) is [4-[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]phenyl]boronic acid.
What is the SMILES notation for [4-[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]phenyl]boronic acid?
The canonical SMILES for [4-[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]phenyl]boronic acid is N#Cc1ccc(-c2ccc(-c3ccc(-c4ccc(B(O)O)cc4)c4ccccc34)cc2)cc1.
What is the InChIKey of [4-[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]phenyl]boronic acid?
The InChIKey is UPSNRGUYYPEUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20BNO2/c31-19-20-5-7-21(8-6-20)22-9-11-23(12-10-22)26-17-18-27(29-4-2-1-3-28(26)29)24-13-15-25(16-14-24)30(32)33/h1-18,32-33H.
What are the key properties of [4-[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]phenyl]boronic acid?
[4-[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]phenyl]boronic acid has a molecular weight of 425.30 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]phenyl]boronic acid is sourced from PubChem (CID 142751458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).