CID 23729934

C17H20BO- — CID 23729934

IUPAC—
SMILESCC(C)(C)[B-]OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H20BO/c1-17(2,3)18-19-16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16H,1-3H3/q-1
InChIKeyIRAGCTGSZYCAMW-UHFFFAOYSA-N
MW251.16 g/mol
LogP4.63
Rot. Bonds4

About CID 23729934

CID 23729934 (PubChem CID 23729934) has the molecular formula C17H20BO- and a molecular weight of 251.16 g/mol.

Molecular Properties

Compound NameCID 23729934
PubChem CID23729934
Molecular FormulaC17H20BO-
Molecular Weight251.16 g/mol
Exact Mass251.16
IUPAC Name—
SMILESCC(C)(C)[B-]OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H20BO/c1-17(2,3)18-19-16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16H,1-3H3/q-1
InChIKeyIRAGCTGSZYCAMW-UHFFFAOYSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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benzhydryl dimethyl phosphite
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Frequently Asked Questions

What is the IUPAC name of CID 23729934?
The IUPAC name of CID 23729934 (CID 23729934) is not available.
What is the SMILES notation for CID 23729934?
The canonical SMILES for CID 23729934 is CC(C)(C)[B-]OC(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 23729934?
The InChIKey is IRAGCTGSZYCAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BO/c1-17(2,3)18-19-16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16H,1-3H3/q-1.
What are the key properties of CID 23729934?
CID 23729934 has a molecular weight of 251.16 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23729934 is sourced from PubChem (CID 23729934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).