2-phenylselanylpenta-1,4-dienylidenecyclododecane

C23H32Se — CID 135064611

IUPAC2-phenylselanylpenta-1,4-dienylidenecyclododecane
SMILESC=CCC(=C=C1CCCCCCCCCCC1)[Se]c1ccccc1
InChIInChI=1S/C23H32Se/c1-2-15-23(24-22-18-13-10-14-19-22)20-21-16-11-8-6-4-3-5-7-9-12-17-21/h2,10,13-14,18-19H,1,3-9,11-12,15-17H2
InChIKeyDYZKBFSWNBKGNJ-UHFFFAOYSA-N
MW387.47 g/mol
LogP6.31
Rot. Bonds4

About 2-phenylselanylpenta-1,4-dienylidenecyclododecane

2-phenylselanylpenta-1,4-dienylidenecyclododecane (PubChem CID 135064611) has the molecular formula C23H32Se and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-phenylselanylpenta-1,4-dienylidenecyclododecane.

Molecular Properties

Compound Name2-phenylselanylpenta-1,4-dienylidenecyclododecane
PubChem CID135064611
Molecular FormulaC23H32Se
Molecular Weight387.47 g/mol
Exact Mass388.17
IUPAC Name2-phenylselanylpenta-1,4-dienylidenecyclododecane
SMILESC=CCC(=C=C1CCCCCCCCCCC1)[Se]c1ccccc1
InChIInChI=1S/C23H32Se/c1-2-15-23(24-22-18-13-10-14-19-22)20-21-16-11-8-6-4-3-5-7-9-12-17-21/h2,10,13-14,18-19H,1,3-9,11-12,15-17H2
InChIKeyDYZKBFSWNBKGNJ-UHFFFAOYSA-N
XLogP6.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.47
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenylselanylpenta-1,4-dienylidenecyclododecane?
The IUPAC name of 2-phenylselanylpenta-1,4-dienylidenecyclododecane (CID 135064611) is 2-phenylselanylpenta-1,4-dienylidenecyclododecane.
What is the SMILES notation for 2-phenylselanylpenta-1,4-dienylidenecyclododecane?
The canonical SMILES for 2-phenylselanylpenta-1,4-dienylidenecyclododecane is C=CCC(=C=C1CCCCCCCCCCC1)[Se]c1ccccc1.
What is the InChIKey of 2-phenylselanylpenta-1,4-dienylidenecyclododecane?
The InChIKey is DYZKBFSWNBKGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32Se/c1-2-15-23(24-22-18-13-10-14-19-22)20-21-16-11-8-6-4-3-5-7-9-12-17-21/h2,10,13-14,18-19H,1,3-9,11-12,15-17H2.
What are the key properties of 2-phenylselanylpenta-1,4-dienylidenecyclododecane?
2-phenylselanylpenta-1,4-dienylidenecyclododecane has a molecular weight of 387.47 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylselanylpenta-1,4-dienylidenecyclododecane is sourced from PubChem (CID 135064611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).