CID 88517637

C21H19BO2P+ — CID 88517637

IUPAC—
SMILES[B][P+]1(c2ccccc2)OC(C)C(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C21H19BO2P/c1-17-21(18-11-5-2-6-12-18,19-13-7-3-8-14-19)24-25(22,23-17)20-15-9-4-10-16-20/h2-17H,1H3/q+1
InChIKeyZLOXTWUGNUCMPJ-UHFFFAOYSA-N
MW345.17 g/mol
LogP4.62
Rot. Bonds3

About CID 88517637

CID 88517637 (PubChem CID 88517637) has the molecular formula C21H19BO2P+ and a molecular weight of 345.17 g/mol.

Molecular Properties

Compound NameCID 88517637
PubChem CID88517637
Molecular FormulaC21H19BO2P+
Molecular Weight345.17 g/mol
Exact Mass345.12
IUPAC Name—
SMILES[B][P+]1(c2ccccc2)OC(C)C(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C21H19BO2P/c1-17-21(18-11-5-2-6-12-18,19-13-7-3-8-14-19)24-25(22,23-17)20-15-9-4-10-16-20/h2-17H,1H3/q+1
InChIKeyZLOXTWUGNUCMPJ-UHFFFAOYSA-N
XLogP4.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 88517637?
The IUPAC name of CID 88517637 (CID 88517637) is not available.
What is the SMILES notation for CID 88517637?
The canonical SMILES for CID 88517637 is [B][P+]1(c2ccccc2)OC(C)C(c2ccccc2)(c2ccccc2)O1.
What is the InChIKey of CID 88517637?
The InChIKey is ZLOXTWUGNUCMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BO2P/c1-17-21(18-11-5-2-6-12-18,19-13-7-3-8-14-19)24-25(22,23-17)20-15-9-4-10-16-20/h2-17H,1H3/q+1.
What are the key properties of CID 88517637?
CID 88517637 has a molecular weight of 345.17 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88517637 is sourced from PubChem (CID 88517637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).