2,6-bis(phenylselanyl)-9-oxabicyclo[3.3.1]nonane

C20H22OSe2 — CID 12529951

IUPAC2,6-bis(phenylselanyl)-9-oxabicyclo[3.3.1]nonane
SMILESc1ccc([Se]C2CCC3OC2CCC3[Se]c2ccccc2)cc1
InChIInChI=1S/C20H22OSe2/c1-3-7-15(8-4-1)22-19-13-11-18-20(14-12-17(19)21-18)23-16-9-5-2-6-10-16/h1-10,17-20H,11-14H2
InChIKeyCHVFRBCTWMFSIX-UHFFFAOYSA-N
MW436.32 g/mol
LogP2.96
Rot. Bonds4

About 2,6-bis(phenylselanyl)-9-oxabicyclo[3.3.1]nonane

2,6-bis(phenylselanyl)-9-oxabicyclo[3.3.1]nonane (PubChem CID 12529951) has the molecular formula C20H22OSe2 and a molecular weight of 436.32 g/mol. Its IUPAC name is 2,6-bis(phenylselanyl)-9-oxabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name2,6-bis(phenylselanyl)-9-oxabicyclo[3.3.1]nonane
PubChem CID12529951
Molecular FormulaC20H22OSe2
Molecular Weight436.32 g/mol
Exact Mass438.00
IUPAC Name2,6-bis(phenylselanyl)-9-oxabicyclo[3.3.1]nonane
SMILESc1ccc([Se]C2CCC3OC2CCC3[Se]c2ccccc2)cc1
InChIInChI=1S/C20H22OSe2/c1-3-7-15(8-4-1)22-19-13-11-18-20(14-12-17(19)21-18)23-16-9-5-2-6-10-16/h1-10,17-20H,11-14H2
InChIKeyCHVFRBCTWMFSIX-UHFFFAOYSA-N
XLogP2.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,6-bis(phenylselanyl)-9-oxabicyclo[3.3.1]nonane?
The IUPAC name of 2,6-bis(phenylselanyl)-9-oxabicyclo[3.3.1]nonane (CID 12529951) is 2,6-bis(phenylselanyl)-9-oxabicyclo[3.3.1]nonane.
What is the SMILES notation for 2,6-bis(phenylselanyl)-9-oxabicyclo[3.3.1]nonane?
The canonical SMILES for 2,6-bis(phenylselanyl)-9-oxabicyclo[3.3.1]nonane is c1ccc([Se]C2CCC3OC2CCC3[Se]c2ccccc2)cc1.
What is the InChIKey of 2,6-bis(phenylselanyl)-9-oxabicyclo[3.3.1]nonane?
The InChIKey is CHVFRBCTWMFSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22OSe2/c1-3-7-15(8-4-1)22-19-13-11-18-20(14-12-17(19)21-18)23-16-9-5-2-6-10-16/h1-10,17-20H,11-14H2.
What are the key properties of 2,6-bis(phenylselanyl)-9-oxabicyclo[3.3.1]nonane?
2,6-bis(phenylselanyl)-9-oxabicyclo[3.3.1]nonane has a molecular weight of 436.32 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(phenylselanyl)-9-oxabicyclo[3.3.1]nonane is sourced from PubChem (CID 12529951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).