CID 172843956

C20H18BO2 — CID 172843956

IUPAC—
SMILESC(=C(c1ccccc1)c1ccccc1)c1ccccc1.O[B]O
InChIInChI=1S/C20H16.BH2O2/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19;2-1-3/h1-16H;2-3H
InChIKeyWYOAKTLUNKECMC-UHFFFAOYSA-N
MW301.17 g/mol
LogP3.78
Rot. Bonds3

About CID 172843956

CID 172843956 (PubChem CID 172843956) has the molecular formula C20H18BO2 and a molecular weight of 301.17 g/mol.

Molecular Properties

Compound NameCID 172843956
PubChem CID172843956
Molecular FormulaC20H18BO2
Molecular Weight301.17 g/mol
Exact Mass301.14
IUPAC Name—
SMILESC(=C(c1ccccc1)c1ccccc1)c1ccccc1.O[B]O
InChIInChI=1S/C20H16.BH2O2/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19;2-1-3/h1-16H;2-3H
InChIKeyWYOAKTLUNKECMC-UHFFFAOYSA-N
XLogP3.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 172843956?
The IUPAC name of CID 172843956 (CID 172843956) is not available.
What is the SMILES notation for CID 172843956?
The canonical SMILES for CID 172843956 is C(=C(c1ccccc1)c1ccccc1)c1ccccc1.O[B]O.
What is the InChIKey of CID 172843956?
The InChIKey is WYOAKTLUNKECMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16.BH2O2/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19;2-1-3/h1-16H;2-3H.
What are the key properties of CID 172843956?
CID 172843956 has a molecular weight of 301.17 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172843956 is sourced from PubChem (CID 172843956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).