CID 166445594

C16H25BP+ — CID 166445594

IUPAC—
SMILES[B][P+](CCCC)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C16H25BP/c1-2-3-14-18(17,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4,6-7,10-11,16H,2-3,5,8-9,12-14H2,1H3/q+1
InChIKeyWLFNUWPRCZARSV-UHFFFAOYSA-N
MW259.16 g/mol
LogP4.55
Rot. Bonds5

About CID 166445594

CID 166445594 (PubChem CID 166445594) has the molecular formula C16H25BP+ and a molecular weight of 259.16 g/mol.

Molecular Properties

Compound NameCID 166445594
PubChem CID166445594
Molecular FormulaC16H25BP+
Molecular Weight259.16 g/mol
Exact Mass259.18
IUPAC Name—
SMILES[B][P+](CCCC)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C16H25BP/c1-2-3-14-18(17,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4,6-7,10-11,16H,2-3,5,8-9,12-14H2,1H3/q+1
InChIKeyWLFNUWPRCZARSV-UHFFFAOYSA-N
XLogP4.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.16
LogP ≤ 54.55
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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Frequently Asked Questions

What is the IUPAC name of CID 166445594?
The IUPAC name of CID 166445594 (CID 166445594) is not available.
What is the SMILES notation for CID 166445594?
The canonical SMILES for CID 166445594 is [B][P+](CCCC)(c1ccccc1)C1CCCCC1.
What is the InChIKey of CID 166445594?
The InChIKey is WLFNUWPRCZARSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BP/c1-2-3-14-18(17,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4,6-7,10-11,16H,2-3,5,8-9,12-14H2,1H3/q+1.
What are the key properties of CID 166445594?
CID 166445594 has a molecular weight of 259.16 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166445594 is sourced from PubChem (CID 166445594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).