CID 89016117

C20H20BP — CID 89016117

IUPAC—
SMILES[B]P(CC)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20BP/c1-2-22(21,18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3
InChIKeyQEGWUJPKPNWSMG-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.62
Rot. Bonds4

About CID 89016117

CID 89016117 (PubChem CID 89016117) has the molecular formula C20H20BP and a molecular weight of 302.17 g/mol.

Molecular Properties

Compound NameCID 89016117
PubChem CID89016117
Molecular FormulaC20H20BP
Molecular Weight302.17 g/mol
Exact Mass302.14
IUPAC Name—
SMILES[B]P(CC)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20BP/c1-2-22(21,18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3
InChIKeyQEGWUJPKPNWSMG-UHFFFAOYSA-N
XLogP3.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 89016117?
The IUPAC name of CID 89016117 (CID 89016117) is not available.
What is the SMILES notation for CID 89016117?
The canonical SMILES for CID 89016117 is [B]P(CC)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 89016117?
The InChIKey is QEGWUJPKPNWSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BP/c1-2-22(21,18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3.
What are the key properties of CID 89016117?
CID 89016117 has a molecular weight of 302.17 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89016117 is sourced from PubChem (CID 89016117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).