(1R,4S,7R,16S)-1,4,5,6,7,10,11,12,13,16,17,18,19,19,20,20-hexadecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene

• ChemBase ID: 136852
• Molecular Formular: C20H4Cl16
• Molecular Mass: 811.49376
• Monoisotopic Mass: 803.53294301
• SMILES: c12c(c(c(c(c1Cl)Cl)Cl)Cl)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: Clc1c(Cl)c(Cl)c2c(c1Cl)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/C20H4Cl16/c21-7-1-2(8(22)10(24)9(7)23)4-6(18(32)14(28)12(26)16(4,30)20(18,35)36)5-3(1)15(29)11(25)13(27)17(5,31)19(15,33)34/h3-6H/t3?,4?,5?,6?,15-,16+,17+,18-
• InChIKey: TYLICGTWUJQTQZ-VTGRIQIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S,7R,16S)-1,4,5,6,7,10,11,12,13,16,17,18,19,19,20,20-hexadecachlorohexacyclo[14.2.1.1^4,^7.0^2,^1^5.0^3,^8.0^9,^1^4]icosa-5,9(14),10,12,17-pentaene
• IUPAC Traditional name: (1R,4S,7R,16S)-1,4,5,6,7,10,11,12,13,16,17,18,19,19,20,20-hexadecachlorohexacyclo[14.2.1.1^4,^7.0^2,^1^5.0^3,^8.0^9,^1^4]icosa-5,9(14),10,12,17-pentaene
• Synonyms: 1,2,3,4-Tetrachloronaphthalene-bis(hexachlorocyclopentadiene) adduct; 1,2,3,4-四氯萘-双(六氯环戊二烯)加合物

Database IDs

• CAS Number: 80789-64-6
• EC Number: 279-547-4
• MDL Number: MFCD00167973
• PubChem SID: 162231120
• PubChem CID: 71309995

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.357744
• LogD (pH = 7.4): 11.357744
• Log P: 11.357744
• Molar Refractivity: 159.4398 cm^3
• Polarizability: 62.56615 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C20H4Cl16