CID 87929987

C21H29O3Se2 — CID 87929987

IUPAC—
SMILESCOCCOCOc1cc(C)c([Se][Se])cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29O3Se2/c1-14-5-19(24-13-23-4-3-22-2)18(9-20(14)26-25)21-10-15-6-16(11-21)8-17(7-15)12-21/h5,9,15-17H,3-4,6-8,10-13H2,1-2H3
InChIKeyAIUVIHDVBMHRBQ-UHFFFAOYSA-N
MW487.38 g/mol
LogP2.88
Rot. Bonds8

About CID 87929987

CID 87929987 (PubChem CID 87929987) has the molecular formula C21H29O3Se2 and a molecular weight of 487.38 g/mol.

Molecular Properties

Compound NameCID 87929987
PubChem CID87929987
Molecular FormulaC21H29O3Se2
Molecular Weight487.38 g/mol
Exact Mass489.04
IUPAC Name—
SMILESCOCCOCOc1cc(C)c([Se][Se])cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29O3Se2/c1-14-5-19(24-13-23-4-3-22-2)18(9-20(14)26-25)21-10-15-6-16(11-21)8-17(7-15)12-21/h5,9,15-17H,3-4,6-8,10-13H2,1-2H3
InChIKeyAIUVIHDVBMHRBQ-UHFFFAOYSA-N
XLogP2.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87929987?
The IUPAC name of CID 87929987 (CID 87929987) is not available.
What is the SMILES notation for CID 87929987?
The canonical SMILES for CID 87929987 is COCCOCOc1cc(C)c([Se][Se])cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of CID 87929987?
The InChIKey is AIUVIHDVBMHRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29O3Se2/c1-14-5-19(24-13-23-4-3-22-2)18(9-20(14)26-25)21-10-15-6-16(11-21)8-17(7-15)12-21/h5,9,15-17H,3-4,6-8,10-13H2,1-2H3.
What are the key properties of CID 87929987?
CID 87929987 has a molecular weight of 487.38 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87929987 is sourced from PubChem (CID 87929987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).