azane;(2,3,4-triphenylphenyl)methoxyboronic acid

C25H24BNO3 — CID 67925015

IUPACazane;(2,3,4-triphenylphenyl)methoxyboronic acid
SMILESN.OB(O)OCc1ccc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H21BO3.H3N/c27-26(28)29-18-22-16-17-23(19-10-4-1-5-11-19)25(21-14-8-3-9-15-21)24(22)20-12-6-2-7-13-20;/h1-17,27-28H,18H2;1H3
InChIKeyMXKFWRMRALIDIH-UHFFFAOYSA-N
MW397.28 g/mol
LogP5.34
Rot. Bonds6

About azane;(2,3,4-triphenylphenyl)methoxyboronic acid

azane;(2,3,4-triphenylphenyl)methoxyboronic acid (PubChem CID 67925015) has the molecular formula C25H24BNO3 and a molecular weight of 397.28 g/mol. Its IUPAC name is azane;(2,3,4-triphenylphenyl)methoxyboronic acid.

Molecular Properties

Compound Nameazane;(2,3,4-triphenylphenyl)methoxyboronic acid
PubChem CID67925015
Molecular FormulaC25H24BNO3
Molecular Weight397.28 g/mol
Exact Mass397.18
IUPAC Nameazane;(2,3,4-triphenylphenyl)methoxyboronic acid
SMILESN.OB(O)OCc1ccc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H21BO3.H3N/c27-26(28)29-18-22-16-17-23(19-10-4-1-5-11-19)25(21-14-8-3-9-15-21)24(22)20-12-6-2-7-13-20;/h1-17,27-28H,18H2;1H3
InChIKeyMXKFWRMRALIDIH-UHFFFAOYSA-N
XLogP5.34
TPSA84.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.28
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Pyrenemethanol
CID 104977
12-Methylbenz(a)anthracene-7-methanol
CID 11285
Benzo(a)pyrene-6-methanol
CID 30544
2-Pyrenemethanol
CID 146932
1-Sulfooxymethylpyrene
CID 131320
7-Methylbenz(a)anthracene-12-methanol
CID 11284
Benz(a)anthracene-7-methanol
CID 85290
Dibenzo(def,mno)chrysene-6-methanol
CID 149704
1,8-Bis(hydroxymethyl)anthracene
CID 12969385
6-Sulfooxymethylbenzo(a)pyrene
CID 50026
Benz(a)anthracene-7,12-dimethanol
CID 17375
5-Chrysenemethanol
CID 49839

Frequently Asked Questions

What is the IUPAC name of azane;(2,3,4-triphenylphenyl)methoxyboronic acid?
The IUPAC name of azane;(2,3,4-triphenylphenyl)methoxyboronic acid (CID 67925015) is azane;(2,3,4-triphenylphenyl)methoxyboronic acid.
What is the SMILES notation for azane;(2,3,4-triphenylphenyl)methoxyboronic acid?
The canonical SMILES for azane;(2,3,4-triphenylphenyl)methoxyboronic acid is N.OB(O)OCc1ccc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of azane;(2,3,4-triphenylphenyl)methoxyboronic acid?
The InChIKey is MXKFWRMRALIDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BO3.H3N/c27-26(28)29-18-22-16-17-23(19-10-4-1-5-11-19)25(21-14-8-3-9-15-21)24(22)20-12-6-2-7-13-20;/h1-17,27-28H,18H2;1H3.
What are the key properties of azane;(2,3,4-triphenylphenyl)methoxyboronic acid?
azane;(2,3,4-triphenylphenyl)methoxyboronic acid has a molecular weight of 397.28 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(2,3,4-triphenylphenyl)methoxyboronic acid is sourced from PubChem (CID 67925015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).