Basic information
- CAS
28888-81-5- Standard SMILES
Clc1c(Cl)c(Cl)c2c(c1Cl)-c1nc3nc(nc4[nH]c([nH]c5nc(nc-2n1)-c1c(Cl)c(Cl)c(Cl)c(Cl)c1-5)c1c(Cl)c(Cl)c(Cl)c(Cl)c41)-c1c(Cl)c(Cl)c(Cl)c(Cl)c1-3- InChIKey
PQAXGPJSVFSKAI-UHFFFAOYSA-N- Molecular formula
- C32H2Cl16N8
- Average molar mass
- 1,065.6 g/mol
- Monoisotopic mass
- 1,057.541885
Names & identifiers
- Preferred name
- 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-Hexadecachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene
- IUPAC
- 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene
Database identifiers
- CAS
28888-81-5- PubChem CID
- 26933
Properties
Computed structural properties
- XLogP
- 16.4
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 1,470
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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