[3-(3,5-Dinitrobenzoyl)oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3,5-dinitrobenzoate
Basic information
- CAS
2969-20-2- Standard SMILES
C=C(C)C1CCC(C)=CC1c1c(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc(CCCCC)cc1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1- InChIKey
KCQFEKUMDPERSS-UHFFFAOYSA-N- Molecular formula
- C35H34N4O12
- Average molar mass
- 702.7 g/mol
- Monoisotopic mass
- 702.21732253
Names & identifiers
- Preferred name
- [3-(3,5-Dinitrobenzoyl)oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3,5-dinitrobenzoate
- IUPAC
- [3-(3,5-dinitrobenzoyl)oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3,5-dinitrobenzoate
Names & synonyms
2969-20-2NSC159518[3-(3,5-dinitrobenzoyl)oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3,5-dinitrobenzoateDTXSID40329803NSC-1595185'-Methyl-4-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diyl bis(3,5-dinitrobenzoate)
Database identifiers
- CAS
2969-20-2- PubChem CID
- 423959
- DTXSID
DTXSID40329803
Properties
Computed structural properties
- XLogP
- 9.4
- Topological polar surface area
- 236 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 12
- Heavy atoms
- 51
- Formal charge
- 0
- Complexity
- 1,250
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