2-phenyl-10,20-dioxa-13,17-diselena-2lambda5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide

C27H31O3PSe2 — CID 10841164

IUPAC2-phenyl-10,20-dioxa-13,17-diselena-2lambda5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide
SMILESO=P1(c2ccccc2)c2ccccc2COCC[Se]CCC[Se]CCOCc2ccccc21
InChIInChI=1S/C27H31O3PSe2/c28-31(25-11-2-1-3-12-25)26-13-6-4-9-23(26)21-29-15-19-32-17-8-18-33-20-16-30-22-24-10-5-7-14-27(24)31/h1-7,9-14H,8,15-22H2
InChIKeyAYKXVMDDLCNGGT-UHFFFAOYSA-N
MW592.44 g/mol
LogP4.84
Rot. Bonds1

About 2-phenyl-10,20-dioxa-13,17-diselena-2lambda5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide

2-phenyl-10,20-dioxa-13,17-diselena-2lambda5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide (PubChem CID 10841164) has the molecular formula C27H31O3PSe2 and a molecular weight of 592.44 g/mol. Its IUPAC name is 2-phenyl-10,20-dioxa-13,17-diselena-2lambda5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide.

Molecular Properties

Compound Name2-phenyl-10,20-dioxa-13,17-diselena-2lambda5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide
PubChem CID10841164
Molecular FormulaC27H31O3PSe2
Molecular Weight592.44 g/mol
Exact Mass594.03
IUPAC Name2-phenyl-10,20-dioxa-13,17-diselena-2lambda5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide
SMILESO=P1(c2ccccc2)c2ccccc2COCC[Se]CCC[Se]CCOCc2ccccc21
InChIInChI=1S/C27H31O3PSe2/c28-31(25-11-2-1-3-12-25)26-13-6-4-9-23(26)21-29-15-19-32-17-8-18-33-20-16-30-22-24-10-5-7-14-27(24)31/h1-7,9-14H,8,15-22H2
InChIKeyAYKXVMDDLCNGGT-UHFFFAOYSA-N
XLogP4.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.44
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-phenyl-10,20-dioxa-13,17-diselena-2lambda5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-10,20-dioxa-13,17-diselena-2lambda5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide?
The IUPAC name of 2-phenyl-10,20-dioxa-13,17-diselena-2lambda5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide (CID 10841164) is 2-phenyl-10,20-dioxa-13,17-diselena-2lambda5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide.
What is the SMILES notation for 2-phenyl-10,20-dioxa-13,17-diselena-2lambda5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide?
The canonical SMILES for 2-phenyl-10,20-dioxa-13,17-diselena-2lambda5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide is O=P1(c2ccccc2)c2ccccc2COCC[Se]CCC[Se]CCOCc2ccccc21.
What is the InChIKey of 2-phenyl-10,20-dioxa-13,17-diselena-2lambda5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide?
The InChIKey is AYKXVMDDLCNGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31O3PSe2/c28-31(25-11-2-1-3-12-25)26-13-6-4-9-23(26)21-29-15-19-32-17-8-18-33-20-16-30-22-24-10-5-7-14-27(24)31/h1-7,9-14H,8,15-22H2.
What are the key properties of 2-phenyl-10,20-dioxa-13,17-diselena-2lambda5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide?
2-phenyl-10,20-dioxa-13,17-diselena-2lambda5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide has a molecular weight of 592.44 g/mol, XLogP of 4.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-10,20-dioxa-13,17-diselena-2lambda5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide is sourced from PubChem (CID 10841164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).