10,12-dibromo-N-(4-methoxyphenyl)-7-(tribromomethyl)-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1,4,6,9,11-pentaen-3-imine
Basic information
- CAS
88061-94-3- Standard SMILES
COc1ccc(N=c2nc3n4c(c(Br)cc(Br)c4n2)NC(C(Br)(Br)Br)=N3)cc1- InChIKey
OTTFZRIIZHDLKJ-UHFFFAOYSA-N- Molecular formula
- C16H9Br5N6O
- Average molar mass
- 700.8 g/mol
- Monoisotopic mass
- 695.67547
Names & identifiers
- Preferred name
- 10,12-dibromo-N-(4-methoxyphenyl)-7-(tribromomethyl)-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1,4,6,9,11-pentaen-3-imine
- IUPAC
- 10,12-dibromo-N-(4-methoxyphenyl)-7-(tribromomethyl)-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1,4,6,9,11-pentaen-3-imine
Names & synonyms
NSC36623388061-94-3SCHEMBL2683098DTXSID00420466NSC-3662337,9-Dibromo-N-(4-methoxyphenyl)-5-(tribromomethyl)-1,3,4,6,9b-pentaazaphenalen-2-amine
Database identifiers
- CAS
88061-94-3- PubChem CID
- 435241
- DTXSID
DTXSID00420466
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 73.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 876
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Compound notes
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