4,7-di(propan-2-yl)-1,2,3-benzotriselenole

C12H16Se3 — CID 11811388

IUPAC4,7-di(propan-2-yl)-1,2,3-benzotriselenole
SMILESCC(C)c1ccc(C(C)C)c2c1[Se][Se][Se]2
InChIInChI=1S/C12H16Se3/c1-7(2)9-5-6-10(8(3)4)12-11(9)13-15-14-12/h5-8H,1-4H3
InChIKeyNYWJLXOBDKZLPK-UHFFFAOYSA-N
MW397.14 g/mol
LogP1.14
Rot. Bonds2

About 4,7-di(propan-2-yl)-1,2,3-benzotriselenole

4,7-di(propan-2-yl)-1,2,3-benzotriselenole (PubChem CID 11811388) has the molecular formula C12H16Se3 and a molecular weight of 397.14 g/mol. Its IUPAC name is 4,7-di(propan-2-yl)-1,2,3-benzotriselenole.

Molecular Properties

Compound Name4,7-di(propan-2-yl)-1,2,3-benzotriselenole
PubChem CID11811388
Molecular FormulaC12H16Se3
Molecular Weight397.14 g/mol
Exact Mass399.87
IUPAC Name4,7-di(propan-2-yl)-1,2,3-benzotriselenole
SMILESCC(C)c1ccc(C(C)C)c2c1[Se][Se][Se]2
InChIInChI=1S/C12H16Se3/c1-7(2)9-5-6-10(8(3)4)12-11(9)13-15-14-12/h5-8H,1-4H3
InChIKeyNYWJLXOBDKZLPK-UHFFFAOYSA-N
XLogP1.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.14
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 4,7-di(propan-2-yl)-1,2,3-benzotriselenole?
The IUPAC name of 4,7-di(propan-2-yl)-1,2,3-benzotriselenole (CID 11811388) is 4,7-di(propan-2-yl)-1,2,3-benzotriselenole.
What is the SMILES notation for 4,7-di(propan-2-yl)-1,2,3-benzotriselenole?
The canonical SMILES for 4,7-di(propan-2-yl)-1,2,3-benzotriselenole is CC(C)c1ccc(C(C)C)c2c1[Se][Se][Se]2.
What is the InChIKey of 4,7-di(propan-2-yl)-1,2,3-benzotriselenole?
The InChIKey is NYWJLXOBDKZLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Se3/c1-7(2)9-5-6-10(8(3)4)12-11(9)13-15-14-12/h5-8H,1-4H3.
What are the key properties of 4,7-di(propan-2-yl)-1,2,3-benzotriselenole?
4,7-di(propan-2-yl)-1,2,3-benzotriselenole has a molecular weight of 397.14 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-di(propan-2-yl)-1,2,3-benzotriselenole is sourced from PubChem (CID 11811388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).