[4-[2-[2-(3-cyanophenyl)phenyl]phenyl]-3-phenylphenyl]boronic acid

C31H22BNO2 — CID 176582723

IUPAC[4-[2-[2-(3-cyanophenyl)phenyl]phenyl]-3-phenylphenyl]boronic acid
SMILESN#Cc1cccc(-c2ccccc2-c2ccccc2-c2ccc(B(O)O)cc2-c2ccccc2)c1
InChIInChI=1S/C31H22BNO2/c33-21-22-9-8-12-24(19-22)26-13-4-5-14-27(26)28-15-6-7-16-29(28)30-18-17-25(32(34)35)20-31(30)23-10-2-1-3-11-23/h1-20,34-35H
InChIKeyBCWAKYJIRWMTAP-UHFFFAOYSA-N
MW451.33 g/mol
LogP5.91
Rot. Bonds5

About [4-[2-[2-(3-cyanophenyl)phenyl]phenyl]-3-phenylphenyl]boronic acid

[4-[2-[2-(3-cyanophenyl)phenyl]phenyl]-3-phenylphenyl]boronic acid (PubChem CID 176582723) has the molecular formula C31H22BNO2 and a molecular weight of 451.33 g/mol. Its IUPAC name is [4-[2-[2-(3-cyanophenyl)phenyl]phenyl]-3-phenylphenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-[2-(3-cyanophenyl)phenyl]phenyl]-3-phenylphenyl]boronic acid
PubChem CID176582723
Molecular FormulaC31H22BNO2
Molecular Weight451.33 g/mol
Exact Mass451.17
IUPAC Name[4-[2-[2-(3-cyanophenyl)phenyl]phenyl]-3-phenylphenyl]boronic acid
SMILESN#Cc1cccc(-c2ccccc2-c2ccccc2-c2ccc(B(O)O)cc2-c2ccccc2)c1
InChIInChI=1S/C31H22BNO2/c33-21-22-9-8-12-24(19-22)26-13-4-5-14-27(26)28-15-6-7-16-29(28)30-18-17-25(32(34)35)20-31(30)23-10-2-1-3-11-23/h1-20,34-35H
InChIKeyBCWAKYJIRWMTAP-UHFFFAOYSA-N
XLogP5.91
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.33
LogP ≤ 55.91
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

[3-[2-(2-phenylphenyl)phenyl]phenyl]boronic acid
CID 69442046
3-[2-(hydroxymethyl)phenyl]benzonitrile
CID 1392149
5-(2-phenylphenyl)benzene-1,3-dicarbonitrile
CID 126496791
3-[3-[3-[4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylphenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzonitrile
CID 174314608
3-[3-[4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylphenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174314601
3-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]fluoranthen-3-yl]benzonitrile
CID 165376222
[4-[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]phenyl]boronic acid
CID 142751458
3-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzonitrile
CID 134317886
2-(2-phenylphenyl)benzene-1,4-dicarbonitrile
CID 126496747
3-[16-(3-cyanophenyl)-23-phenyl-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaenyl]benzonitrile
CID 118267907
3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 134317943
4-(2-phenylphenyl)-3-(trifluoromethyl)benzonitrile
CID 138675545

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(3-cyanophenyl)phenyl]phenyl]-3-phenylphenyl]boronic acid?
The IUPAC name of [4-[2-[2-(3-cyanophenyl)phenyl]phenyl]-3-phenylphenyl]boronic acid (CID 176582723) is [4-[2-[2-(3-cyanophenyl)phenyl]phenyl]-3-phenylphenyl]boronic acid.
What is the SMILES notation for [4-[2-[2-(3-cyanophenyl)phenyl]phenyl]-3-phenylphenyl]boronic acid?
The canonical SMILES for [4-[2-[2-(3-cyanophenyl)phenyl]phenyl]-3-phenylphenyl]boronic acid is N#Cc1cccc(-c2ccccc2-c2ccccc2-c2ccc(B(O)O)cc2-c2ccccc2)c1.
What is the InChIKey of [4-[2-[2-(3-cyanophenyl)phenyl]phenyl]-3-phenylphenyl]boronic acid?
The InChIKey is BCWAKYJIRWMTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22BNO2/c33-21-22-9-8-12-24(19-22)26-13-4-5-14-27(26)28-15-6-7-16-29(28)30-18-17-25(32(34)35)20-31(30)23-10-2-1-3-11-23/h1-20,34-35H.
What are the key properties of [4-[2-[2-(3-cyanophenyl)phenyl]phenyl]-3-phenylphenyl]boronic acid?
[4-[2-[2-(3-cyanophenyl)phenyl]phenyl]-3-phenylphenyl]boronic acid has a molecular weight of 451.33 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(3-cyanophenyl)phenyl]phenyl]-3-phenylphenyl]boronic acid is sourced from PubChem (CID 176582723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).