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

C12H9Cl6I — CID 98478186

IUPAC(1R,2R,3S,6S,7S,8S,9R)-3,4,5,6,12,12-hexachloro-9-iodotetracyclo[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[C@H]4I)[C@H]3[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C12H9Cl6I/c13-8-9(14)11(16)7-4-1-3(2-5(4)19)6(7)10(8,15)12(11,17)18/h3-7H,1-2H2/t3-,4-,5-,6-,7-,10+,11+/m1/s1
InChIKeyNLGITZRGNAIORZ-RBSKTQHPSA-N
MW492.83 g/mol
LogP5.91
Rot. Bonds

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

(1R,2R,3S,6S,7S,8S,9R)-3,4,5,6,12,12-hexachloro-9-iodotetracyclo[6.2.1.13,6.02,7]dodec-4-ene (PubChem CID 98478186) has the molecular formula C12H9Cl6I and a molecular weight of 492.83 g/mol. Its IUPAC name is (1R,2R,3S,6S,7S,8S,9R)-3,4,5,6,12,12-hexachloro-9-iodotetracyclo[6.2.1.13,6.02,7]dodec-4-ene.

Molecular Properties

Compound Name(1R,2R,3S,6S,7S,8S,9R)-3,4,5,6,12,12-hexachloro-9-iodotetracyclo[6.2.1.13,6.02,7]dodec-4-ene
PubChem CID98478186
Molecular FormulaC12H9Cl6I
Molecular Weight492.83 g/mol
Exact Mass489.79
IUPAC Name(1R,2R,3S,6S,7S,8S,9R)-3,4,5,6,12,12-hexachloro-9-iodotetracyclo[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[C@H]4I)[C@H]3[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C12H9Cl6I/c13-8-9(14)11(16)7-4-1-3(2-5(4)19)6(7)10(8,15)12(11,17)18/h3-7H,1-2H2/t3-,4-,5-,6-,7-,10+,11+/m1/s1
InChIKeyNLGITZRGNAIORZ-RBSKTQHPSA-N
XLogP5.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.83
LogP ≤ 55.91
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6S,7S,8S,9R)-3,4,5,6,12,12-hexachloro-9-iodotetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The IUPAC name of (1R,2R,3S,6S,7S,8S,9R)-3,4,5,6,12,12-hexachloro-9-iodotetracyclo[6.2.1.13,6.02,7]dodec-4-ene (CID 98478186) is (1R,2R,3S,6S,7S,8S,9R)-3,4,5,6,12,12-hexachloro-9-iodotetracyclo[6.2.1.13,6.02,7]dodec-4-ene.
What is the SMILES notation for (1R,2R,3S,6S,7S,8S,9R)-3,4,5,6,12,12-hexachloro-9-iodotetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The canonical SMILES for (1R,2R,3S,6S,7S,8S,9R)-3,4,5,6,12,12-hexachloro-9-iodotetracyclo[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[C@H]4I)[C@H]3[C@@]1(Cl)C2(Cl)Cl.
What is the InChIKey of (1R,2R,3S,6S,7S,8S,9R)-3,4,5,6,12,12-hexachloro-9-iodotetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The InChIKey is NLGITZRGNAIORZ-RBSKTQHPSA-N. The full InChI is InChI=1S/C12H9Cl6I/c13-8-9(14)11(16)7-4-1-3(2-5(4)19)6(7)10(8,15)12(11,17)18/h3-7H,1-2H2/t3-,4-,5-,6-,7-,10+,11+/m1/s1.
What are the key properties of (1R,2R,3S,6S,7S,8S,9R)-3,4,5,6,12,12-hexachloro-9-iodotetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
(1R,2R,3S,6S,7S,8S,9R)-3,4,5,6,12,12-hexachloro-9-iodotetracyclo[6.2.1.13,6.02,7]dodec-4-ene has a molecular weight of 492.83 g/mol, XLogP of 5.91, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6S,7S,8S,9R)-3,4,5,6,12,12-hexachloro-9-iodotetracyclo[6.2.1.13,6.02,7]dodec-4-ene is sourced from PubChem (CID 98478186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).