(1R,2S,3S,6S,7S,8R,9S,10S)-9,10-dibromo-3,4,5,6,12,12-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene

C12H8Br2Cl6 — CID 124922062

IUPAC(1R,2S,3S,6S,7S,8R,9S,10S)-9,10-dibromo-3,4,5,6,12,12-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@H]3[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C12H8Br2Cl6/c13-6-2-1-3(7(6)14)5-4(2)10(17)8(15)9(16)11(5,18)12(10,19)20/h2-7H,1H2/t2-,3-,4-,5-,6+,7+,10+,11+/m1/s1
InChIKeySUSUGGDVAULJNM-JJZFUBORSA-N
MW524.72 g/mol
LogP6.24
Rot. Bonds

About (1R,2S,3S,6S,7S,8R,9S,10S)-9,10-dibromo-3,4,5,6,12,12-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene

(1R,2S,3S,6S,7S,8R,9S,10S)-9,10-dibromo-3,4,5,6,12,12-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene (PubChem CID 124922062) has the molecular formula C12H8Br2Cl6 and a molecular weight of 524.72 g/mol. Its IUPAC name is (1R,2S,3S,6S,7S,8R,9S,10S)-9,10-dibromo-3,4,5,6,12,12-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene.

Molecular Properties

Compound Name(1R,2S,3S,6S,7S,8R,9S,10S)-9,10-dibromo-3,4,5,6,12,12-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene
PubChem CID124922062
Molecular FormulaC12H8Br2Cl6
Molecular Weight524.72 g/mol
Exact Mass519.71
IUPAC Name(1R,2S,3S,6S,7S,8R,9S,10S)-9,10-dibromo-3,4,5,6,12,12-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@H]3[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C12H8Br2Cl6/c13-6-2-1-3(7(6)14)5-4(2)10(17)8(15)9(16)11(5,18)12(10,19)20/h2-7H,1H2/t2-,3-,4-,5-,6+,7+,10+,11+/m1/s1
InChIKeySUSUGGDVAULJNM-JJZFUBORSA-N
XLogP6.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.72
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze (1R,2S,3S,6S,7S,8R,9S,10S)-9,10-dibromo-3,4,5,6,12,12-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6S,7S,8R,9S,10S)-9,10-dibromo-3,4,5,6,12,12-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The IUPAC name of (1R,2S,3S,6S,7S,8R,9S,10S)-9,10-dibromo-3,4,5,6,12,12-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene (CID 124922062) is (1R,2S,3S,6S,7S,8R,9S,10S)-9,10-dibromo-3,4,5,6,12,12-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene.
What is the SMILES notation for (1R,2S,3S,6S,7S,8R,9S,10S)-9,10-dibromo-3,4,5,6,12,12-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The canonical SMILES for (1R,2S,3S,6S,7S,8R,9S,10S)-9,10-dibromo-3,4,5,6,12,12-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene is ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@H]3[C@@]1(Cl)C2(Cl)Cl.
What is the InChIKey of (1R,2S,3S,6S,7S,8R,9S,10S)-9,10-dibromo-3,4,5,6,12,12-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The InChIKey is SUSUGGDVAULJNM-JJZFUBORSA-N. The full InChI is InChI=1S/C12H8Br2Cl6/c13-6-2-1-3(7(6)14)5-4(2)10(17)8(15)9(16)11(5,18)12(10,19)20/h2-7H,1H2/t2-,3-,4-,5-,6+,7+,10+,11+/m1/s1.
What are the key properties of (1R,2S,3S,6S,7S,8R,9S,10S)-9,10-dibromo-3,4,5,6,12,12-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
(1R,2S,3S,6S,7S,8R,9S,10S)-9,10-dibromo-3,4,5,6,12,12-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene has a molecular weight of 524.72 g/mol, XLogP of 6.24, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6S,7S,8R,9S,10S)-9,10-dibromo-3,4,5,6,12,12-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene is sourced from PubChem (CID 124922062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).