CID 22956531

C23H14BO — CID 22956531

IUPAC—
SMILESO=C1c2ccccc2-c2ccc([B]c3ccccc3)c3cccc1c23
InChIInChI=1S/C23H14BO/c25-23-18-10-5-4-9-16(18)17-13-14-21(24-15-7-2-1-3-8-15)19-11-6-12-20(23)22(17)19/h1-14H
InChIKeyBGQISJFZJQBEBK-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.71
Rot. Bonds2

About CID 22956531

CID 22956531 (PubChem CID 22956531) has the molecular formula C23H14BO and a molecular weight of 317.18 g/mol.

Molecular Properties

Compound NameCID 22956531
PubChem CID22956531
Molecular FormulaC23H14BO
Molecular Weight317.18 g/mol
Exact Mass317.11
IUPAC Name—
SMILESO=C1c2ccccc2-c2ccc([B]c3ccccc3)c3cccc1c23
InChIInChI=1S/C23H14BO/c25-23-18-10-5-4-9-16(18)17-13-14-21(24-15-7-2-1-3-8-15)19-11-6-12-20(23)22(17)19/h1-14H
InChIKeyBGQISJFZJQBEBK-UHFFFAOYSA-N
XLogP3.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 22956531?
The IUPAC name of CID 22956531 (CID 22956531) is not available.
What is the SMILES notation for CID 22956531?
The canonical SMILES for CID 22956531 is O=C1c2ccccc2-c2ccc([B]c3ccccc3)c3cccc1c23.
What is the InChIKey of CID 22956531?
The InChIKey is BGQISJFZJQBEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BO/c25-23-18-10-5-4-9-16(18)17-13-14-21(24-15-7-2-1-3-8-15)19-11-6-12-20(23)22(17)19/h1-14H.
What are the key properties of CID 22956531?
CID 22956531 has a molecular weight of 317.18 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22956531 is sourced from PubChem (CID 22956531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).