12-(bromomethyl)-12-selanylidene-10,14-diaza-12λ5-phosphatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene

C13H14BrN2PSe — CID 46837361

IUPAC12-(bromomethyl)-12-selanylidene-10,14-diaza-12λ5-phosphatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene
SMILES[Se]=P1(CBr)CNc2cccc3cccc(c23)NC1
InChIInChI=1S/C13H14BrN2PSe/c14-7-17(18)8-15-11-5-1-3-10-4-2-6-12(13(10)11)16-9-17/h1-6,15-16H,7-9H2
InChIKeyPRFJQCFBKTXAQY-UHFFFAOYSA-N
MW388.11 g/mol
LogP4.05
Rot. Bonds1

About 12-(bromomethyl)-12-selanylidene-10,14-diaza-12λ5-phosphatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene

12-(bromomethyl)-12-selanylidene-10,14-diaza-12λ5-phosphatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene (PubChem CID 46837361) has the molecular formula C13H14BrN2PSe and a molecular weight of 388.11 g/mol. Its IUPAC name is 12-(bromomethyl)-12-selanylidene-10,14-diaza-12λ5-phosphatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene.

Molecular Properties

Compound Name12-(bromomethyl)-12-selanylidene-10,14-diaza-12λ5-phosphatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene
PubChem CID46837361
Molecular FormulaC13H14BrN2PSe
Molecular Weight388.11 g/mol
Exact Mass387.92
IUPAC Name12-(bromomethyl)-12-selanylidene-10,14-diaza-12λ5-phosphatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene
SMILES[Se]=P1(CBr)CNc2cccc3cccc(c23)NC1
InChIInChI=1S/C13H14BrN2PSe/c14-7-17(18)8-15-11-5-1-3-10-4-2-6-12(13(10)11)16-9-17/h1-6,15-16H,7-9H2
InChIKeyPRFJQCFBKTXAQY-UHFFFAOYSA-N
XLogP4.05
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.11
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-(bromomethyl)-12-selanylidene-10,14-diaza-12λ5-phosphatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene?
The IUPAC name of 12-(bromomethyl)-12-selanylidene-10,14-diaza-12λ5-phosphatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene (CID 46837361) is 12-(bromomethyl)-12-selanylidene-10,14-diaza-12λ5-phosphatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene.
What is the SMILES notation for 12-(bromomethyl)-12-selanylidene-10,14-diaza-12λ5-phosphatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene?
The canonical SMILES for 12-(bromomethyl)-12-selanylidene-10,14-diaza-12λ5-phosphatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene is [Se]=P1(CBr)CNc2cccc3cccc(c23)NC1.
What is the InChIKey of 12-(bromomethyl)-12-selanylidene-10,14-diaza-12λ5-phosphatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene?
The InChIKey is PRFJQCFBKTXAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN2PSe/c14-7-17(18)8-15-11-5-1-3-10-4-2-6-12(13(10)11)16-9-17/h1-6,15-16H,7-9H2.
What are the key properties of 12-(bromomethyl)-12-selanylidene-10,14-diaza-12λ5-phosphatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene?
12-(bromomethyl)-12-selanylidene-10,14-diaza-12λ5-phosphatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene has a molecular weight of 388.11 g/mol, XLogP of 4.05, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(bromomethyl)-12-selanylidene-10,14-diaza-12λ5-phosphatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene is sourced from PubChem (CID 46837361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).