9,14-dibromo-10,13-dithia-4-selena-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene

C10H2Br2N2S2Se — CID 170896753

IUPAC9,14-dibromo-10,13-dithia-4-selena-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene
SMILESBrc1cc2c3n[se]nc3c3cc(Br)sc3c2s1
InChIInChI=1S/C10H2Br2N2S2Se/c11-5-1-3-7-8(14-17-13-7)4-2-6(12)16-10(4)9(3)15-5/h1-2H
InChIKeyWNUNROKCXPGTEJ-UHFFFAOYSA-N
MW453.04 g/mol
LogP4.64
Rot. Bonds

About 9,14-dibromo-10,13-dithia-4-selena-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene

9,14-dibromo-10,13-dithia-4-selena-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene (PubChem CID 170896753) has the molecular formula C10H2Br2N2S2Se and a molecular weight of 453.04 g/mol. Its IUPAC name is 9,14-dibromo-10,13-dithia-4-selena-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene.

Molecular Properties

Compound Name9,14-dibromo-10,13-dithia-4-selena-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene
PubChem CID170896753
Molecular FormulaC10H2Br2N2S2Se
Molecular Weight453.04 g/mol
Exact Mass451.72
IUPAC Name9,14-dibromo-10,13-dithia-4-selena-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene
SMILESBrc1cc2c3n[se]nc3c3cc(Br)sc3c2s1
InChIInChI=1S/C10H2Br2N2S2Se/c11-5-1-3-7-8(14-17-13-7)4-2-6(12)16-10(4)9(3)15-5/h1-2H
InChIKeyWNUNROKCXPGTEJ-UHFFFAOYSA-N
XLogP4.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.04
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9,14-dibromo-10,13-dithia-4-selena-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,14-dibromo-10,13-dithia-4-selena-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene?
The IUPAC name of 9,14-dibromo-10,13-dithia-4-selena-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene (CID 170896753) is 9,14-dibromo-10,13-dithia-4-selena-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene.
What is the SMILES notation for 9,14-dibromo-10,13-dithia-4-selena-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene?
The canonical SMILES for 9,14-dibromo-10,13-dithia-4-selena-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene is Brc1cc2c3n[se]nc3c3cc(Br)sc3c2s1.
What is the InChIKey of 9,14-dibromo-10,13-dithia-4-selena-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene?
The InChIKey is WNUNROKCXPGTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2Br2N2S2Se/c11-5-1-3-7-8(14-17-13-7)4-2-6(12)16-10(4)9(3)15-5/h1-2H.
What are the key properties of 9,14-dibromo-10,13-dithia-4-selena-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene?
9,14-dibromo-10,13-dithia-4-selena-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene has a molecular weight of 453.04 g/mol, XLogP of 4.64, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,14-dibromo-10,13-dithia-4-selena-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene is sourced from PubChem (CID 170896753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).