(1R,4S,7R,16S)-11-bromo-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene

• ChemBase ID: 139092
• Molecular Formular: C20H6BrCl12NO2
• Molecular Mass: 797.60714
• Monoisotopic Mass: 790.5844226
• SMILES: c1c2c(cc(c1[N+](=O)[O-])Br)C1C(C3C2[C@@]2(C(=C([C@]3(C2(Cl)Cl)Cl)Cl)Cl)Cl)[C@@]2(C(=C([C@]1(C2(Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: [O-][N+](=O)c1cc2c(cc1Br)C1C(C3C2[C@]2(Cl)C(=C([C@]3(C2(Cl)Cl)Cl)Cl)Cl)[C@]2(C([C@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl
• InChI: InChI=1S/C20H6BrCl12NO2/c21-5-1-3-4(2-6(5)34(35)36)8-10(18(29)14(25)12(23)16(8,27)20(18,32)33)9-7(3)15(26)11(22)13(24)17(9,28)19(15,30)31/h1-2,7-10H/t7?,8?,9?,10?,15-,16+,17+,18-/m1/s1
• InChIKey: PQCIWCLZNVPWIH-NNDHOTLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S,7R,16S)-11-bromo-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-nitrohexacyclo[14.2.1.1^4,^7.0^2,^1^5.0^3,^8.0^9,^1^4]icosa-5,9,11,13,17-pentaene
• IUPAC Traditional name: (1R,4S,7R,16S)-11-bromo-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-nitrohexacyclo[14.2.1.1^4,^7.0^2,^1^5.0^3,^8.0^9,^1^4]icosa-5,9,11,13,17-pentaene
• Synonyms: 2-Bromo-3-nitronaphthalene-bis(hexachlorocyclopentadiene) adduct; 2-溴-3-硝基萘-双(六氯环戊二烯)加合物

Database IDs

• CAS Number: 84605-00-5
• MDL Number: MFCD00167985
• PubChem SID: 162233342
• PubChem CID: 71310210

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.650302
• LogD (pH = 7.4): 9.650302
• Log P: 9.650302
• Molar Refractivity: 155.1681 cm^3
• Polarizability: 59.730648 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Grade: technical grade
• Empirical Formula (Hill Notation): C20H6BrCl12NO2

DETAILS

Sigma Aldrich - 184985

Application
Precursor to substituted naphthalenes which are otherwise difficult to synthesize.1