5,11-dibromo-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C10H4Br2N2S — CID 155224076

IUPAC5,11-dibromo-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESBrc1cc2sc3cc(Br)ncc3c2cn1
InChIInChI=1S/C10H4Br2N2S/c11-9-1-7-5(3-13-9)6-4-14-10(12)2-8(6)15-7/h1-4H
InChIKeyHBNLZZJPKLJRSZ-UHFFFAOYSA-N
MW344.03 g/mol
LogP4.37
Rot. Bonds

About 5,11-dibromo-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

5,11-dibromo-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 155224076) has the molecular formula C10H4Br2N2S and a molecular weight of 344.03 g/mol. Its IUPAC name is 5,11-dibromo-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name5,11-dibromo-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID155224076
Molecular FormulaC10H4Br2N2S
Molecular Weight344.03 g/mol
Exact Mass341.85
IUPAC Name5,11-dibromo-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESBrc1cc2sc3cc(Br)ncc3c2cn1
InChIInChI=1S/C10H4Br2N2S/c11-9-1-7-5(3-13-9)6-4-14-10(12)2-8(6)15-7/h1-4H
InChIKeyHBNLZZJPKLJRSZ-UHFFFAOYSA-N
XLogP4.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.03
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5,11-dibromo-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-dibromo-4-(2,5-dibromo-4-pyridinyl)pyridine
CID 46220752
5-methyl-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 155076365
6,16-dibromo-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene
CID 118311416
6-bromopyridine-3,4-diamine
CID 18788657
2,4-dibromo-5-methylpyridine
CID 12643719
4-(aminomethyl)-6-bromopyridin-3-amine
CID 14518339
3,7-dibromodibenzothiophene-2,8-diol
CID 58849626
3,5-dibromoisoquinoline
CID 125180315
6-bromo-2H-triazolo[4,5-c]pyridine
CID 154029170
CID 89241048
CID 89241048
CID 174040072
CID 174040072
6-bromo-3-ethyl-1H-pyrrolo[3,2-c]pyridine;ethane
CID 144813636

Frequently Asked Questions

What is the IUPAC name of 5,11-dibromo-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 5,11-dibromo-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 155224076) is 5,11-dibromo-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 5,11-dibromo-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 5,11-dibromo-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is Brc1cc2sc3cc(Br)ncc3c2cn1.
What is the InChIKey of 5,11-dibromo-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is HBNLZZJPKLJRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Br2N2S/c11-9-1-7-5(3-13-9)6-4-14-10(12)2-8(6)15-7/h1-4H.
What are the key properties of 5,11-dibromo-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
5,11-dibromo-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 344.03 g/mol, XLogP of 4.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dibromo-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 155224076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).