21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-19-ylboronic acid

C20H13BO3 — CID 140963803

IUPAC21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-19-ylboronic acid
SMILESOB(O)c1cccc2c1oc1c3ccccc3c3ccccc3c21
InChIInChI=1S/C20H13BO3/c22-21(23)17-11-5-10-16-18-14-8-3-1-6-12(14)13-7-2-4-9-15(13)20(18)24-19(16)17/h1-11,22-23H
InChIKeyITZDDPQVURPKDZ-UHFFFAOYSA-N
MW312.13 g/mol
LogP3.57
Rot. Bonds1

About 21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-19-ylboronic acid

21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-19-ylboronic acid (PubChem CID 140963803) has the molecular formula C20H13BO3 and a molecular weight of 312.13 g/mol. Its IUPAC name is 21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-19-ylboronic acid.

Molecular Properties

Compound Name21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-19-ylboronic acid
PubChem CID140963803
Molecular FormulaC20H13BO3
Molecular Weight312.13 g/mol
Exact Mass312.10
IUPAC Name21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-19-ylboronic acid
SMILESOB(O)c1cccc2c1oc1c3ccccc3c3ccccc3c21
InChIInChI=1S/C20H13BO3/c22-21(23)17-11-5-10-16-18-14-8-3-1-6-12(14)13-7-2-4-9-15(13)20(18)24-19(16)17/h1-11,22-23H
InChIKeyITZDDPQVURPKDZ-UHFFFAOYSA-N
XLogP3.57
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-19-ylboronic acid with MolForge

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Related Compounds

(2,3-dimethyl-1-benzofuran-7-yl)boronic acid
CID 123918946
(8-bromodibenzofuran-4-yl)boronic acid
CID 142752650
naphtho[1,2-b][1]benzofuran-4-ylboronic acid
CID 142752835
(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)boronic acid
CID 123442682
[6-(4-carbazol-9-ylphenyl)dibenzofuran-4-yl]boronic acid
CID 90125806
[1]benzofuro[2,3-d]pyrimidin-8-ylboronic acid
CID 151988761
(6-propan-2-yldibenzofuran-1-yl)boronic acid
CID 140857097
19-[3-(3-methylphenyl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 142293899
19-(3-triphenylen-2-ylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 118439443
[6-(3-phenylphenothiazin-10-yl)dibenzofuran-4-yl]boronic acid
CID 123987348
(2-naphthalen-1-ylphenyl)boronic acid
CID 66736681
8,9-dihydrodibenzofuran-4-ylboronic acid
CID 123567559

Frequently Asked Questions

What is the IUPAC name of 21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-19-ylboronic acid?
The IUPAC name of 21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-19-ylboronic acid (CID 140963803) is 21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-19-ylboronic acid.
What is the SMILES notation for 21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-19-ylboronic acid?
The canonical SMILES for 21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-19-ylboronic acid is OB(O)c1cccc2c1oc1c3ccccc3c3ccccc3c21.
What is the InChIKey of 21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-19-ylboronic acid?
The InChIKey is ITZDDPQVURPKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BO3/c22-21(23)17-11-5-10-16-18-14-8-3-1-6-12(14)13-7-2-4-9-15(13)20(18)24-19(16)17/h1-11,22-23H.
What are the key properties of 21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-19-ylboronic acid?
21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-19-ylboronic acid has a molecular weight of 312.13 g/mol, XLogP of 3.57, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-19-ylboronic acid is sourced from PubChem (CID 140963803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).