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

C18H14Cl6 — CID 98512498

IUPAC(1R,2R,3S,6S,7R,8S,9R)-3,4,5,6,12,12-hexachloro-9-phenyltetracyclo[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]4c4ccccc4)[C@H]3[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C18H14Cl6/c19-14-15(20)17(22)13-11-7-9(12(13)16(14,21)18(17,23)24)6-10(11)8-4-2-1-3-5-8/h1-5,9-13H,6-7H2/t9-,10-,11-,12+,13+,16-,17-/m0/s1
InChIKeyYHGCWRHZHLHVPR-YNRDHDQTSA-N
MW443.03 g/mol
LogP6.89
Rot. Bonds1

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

(1R,2R,3S,6S,7R,8S,9R)-3,4,5,6,12,12-hexachloro-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene (PubChem CID 98512498) has the molecular formula C18H14Cl6 and a molecular weight of 443.03 g/mol. Its IUPAC name is (1R,2R,3S,6S,7R,8S,9R)-3,4,5,6,12,12-hexachloro-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene.

Molecular Properties

Compound Name(1R,2R,3S,6S,7R,8S,9R)-3,4,5,6,12,12-hexachloro-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
PubChem CID98512498
Molecular FormulaC18H14Cl6
Molecular Weight443.03 g/mol
Exact Mass439.92
IUPAC Name(1R,2R,3S,6S,7R,8S,9R)-3,4,5,6,12,12-hexachloro-9-phenyltetracyclo[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]4c4ccccc4)[C@H]3[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C18H14Cl6/c19-14-15(20)17(22)13-11-7-9(12(13)16(14,21)18(17,23)24)6-10(11)8-4-2-1-3-5-8/h1-5,9-13H,6-7H2/t9-,10-,11-,12+,13+,16-,17-/m0/s1
InChIKeyYHGCWRHZHLHVPR-YNRDHDQTSA-N
XLogP6.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.03
LogP ≤ 56.89
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,2R,3S,6S,7R,8S,9R)-3,4,5,6,12,12-hexachloro-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene with MolForge

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Related Compounds

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CID 124922062
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CID 90760686
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CID 124918226
1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene
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CID 102585788
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(1S,2R,3R,4R,5R,6S,7R,8S)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid
CID 98152393
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CID 5162571
3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene;silver
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(1R,2S,6R,7S,8R)-4-(3,5-dichlorophenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6S,7R,8S,9R)-3,4,5,6,12,12-hexachloro-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The IUPAC name of (1R,2R,3S,6S,7R,8S,9R)-3,4,5,6,12,12-hexachloro-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene (CID 98512498) is (1R,2R,3S,6S,7R,8S,9R)-3,4,5,6,12,12-hexachloro-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene.
What is the SMILES notation for (1R,2R,3S,6S,7R,8S,9R)-3,4,5,6,12,12-hexachloro-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The canonical SMILES for (1R,2R,3S,6S,7R,8S,9R)-3,4,5,6,12,12-hexachloro-9-phenyltetracyclo[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]4c4ccccc4)[C@H]3[C@@]1(Cl)C2(Cl)Cl.
What is the InChIKey of (1R,2R,3S,6S,7R,8S,9R)-3,4,5,6,12,12-hexachloro-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The InChIKey is YHGCWRHZHLHVPR-YNRDHDQTSA-N. The full InChI is InChI=1S/C18H14Cl6/c19-14-15(20)17(22)13-11-7-9(12(13)16(14,21)18(17,23)24)6-10(11)8-4-2-1-3-5-8/h1-5,9-13H,6-7H2/t9-,10-,11-,12+,13+,16-,17-/m0/s1.
What are the key properties of (1R,2R,3S,6S,7R,8S,9R)-3,4,5,6,12,12-hexachloro-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
(1R,2R,3S,6S,7R,8S,9R)-3,4,5,6,12,12-hexachloro-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene has a molecular weight of 443.03 g/mol, XLogP of 6.89, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6S,7R,8S,9R)-3,4,5,6,12,12-hexachloro-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene is sourced from PubChem (CID 98512498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).