CID 87691920

C26H26AsO3 — CID 87691920

IUPAC—
SMILESCC(C)(CC(O)(C[As]c1ccc2c(c1)COC2=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26AsO3/c1-25(2,20-9-5-3-6-10-20)17-26(29,21-11-7-4-8-12-21)18-27-22-13-14-23-19(15-22)16-30-24(23)28/h3-15,29H,16-18H2,1-2H3
InChIKeyUFXNZPWKJRGFAJ-UHFFFAOYSA-N
MW461.41 g/mol
LogP4.36
Rot. Bonds7

About CID 87691920

CID 87691920 (PubChem CID 87691920) has the molecular formula C26H26AsO3 and a molecular weight of 461.41 g/mol.

Molecular Properties

Compound NameCID 87691920
PubChem CID87691920
Molecular FormulaC26H26AsO3
Molecular Weight461.41 g/mol
Exact Mass461.11
IUPAC Name—
SMILESCC(C)(CC(O)(C[As]c1ccc2c(c1)COC2=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26AsO3/c1-25(2,20-9-5-3-6-10-20)17-26(29,21-11-7-4-8-12-21)18-27-22-13-14-23-19(15-22)16-30-24(23)28/h3-15,29H,16-18H2,1-2H3
InChIKeyUFXNZPWKJRGFAJ-UHFFFAOYSA-N
XLogP4.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87691920?
The IUPAC name of CID 87691920 (CID 87691920) is not available.
What is the SMILES notation for CID 87691920?
The canonical SMILES for CID 87691920 is CC(C)(CC(O)(C[As]c1ccc2c(c1)COC2=O)c1ccccc1)c1ccccc1.
What is the InChIKey of CID 87691920?
The InChIKey is UFXNZPWKJRGFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26AsO3/c1-25(2,20-9-5-3-6-10-20)17-26(29,21-11-7-4-8-12-21)18-27-22-13-14-23-19(15-22)16-30-24(23)28/h3-15,29H,16-18H2,1-2H3.
What are the key properties of CID 87691920?
CID 87691920 has a molecular weight of 461.41 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87691920 is sourced from PubChem (CID 87691920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).