[4-[(1S,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]phenyl]-[(1R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanone

C22H6Cl12O2 — CID 11967033

IUPAC[4-[(1S,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]phenyl]-[(1R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanone
SMILESO=C(C1=C[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl)c1ccc(C(=O)C2=C[C@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)cc1
InChIInChI=1S/C22H6Cl12O2/c23-13-15(25)19(29)9(5-17(13,27)21(19,31)32)11(35)7-1-2-8(4-3-7)12(36)10-6-18(28)14(24)16(26)20(10,30)22(18,33)34/h1-6H/t17-,18+,19+,20-
InChIKeyAKGYAUCGJFOCIK-JVSBHGNQSA-N
MW727.72 g/mol
LogP9.60
Rot. Bonds4

About [4-[(1S,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]phenyl]-[(1R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanone

[4-[(1S,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]phenyl]-[(1R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanone (PubChem CID 11967033) has the molecular formula C22H6Cl12O2 and a molecular weight of 727.72 g/mol. Its IUPAC name is [4-[(1S,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]phenyl]-[(1R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanone.

Molecular Properties

Compound Name[4-[(1S,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]phenyl]-[(1R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanone
PubChem CID11967033
Molecular FormulaC22H6Cl12O2
Molecular Weight727.72 g/mol
Exact Mass721.66
IUPAC Name[4-[(1S,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]phenyl]-[(1R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanone
SMILESO=C(C1=C[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl)c1ccc(C(=O)C2=C[C@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)cc1
InChIInChI=1S/C22H6Cl12O2/c23-13-15(25)19(29)9(5-17(13,27)21(19,31)32)11(35)7-1-2-8(4-3-7)12(36)10-6-18(28)14(24)16(26)20(10,30)22(18,33)34/h1-6H/t17-,18+,19+,20-
InChIKeyAKGYAUCGJFOCIK-JVSBHGNQSA-N
XLogP9.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.72
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[(1S,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]phenyl]-[(1R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [4-[(1S,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]phenyl]-[(1R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanone?
The IUPAC name of [4-[(1S,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]phenyl]-[(1R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanone (CID 11967033) is [4-[(1S,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]phenyl]-[(1R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanone.
What is the SMILES notation for [4-[(1S,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]phenyl]-[(1R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanone?
The canonical SMILES for [4-[(1S,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]phenyl]-[(1R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanone is O=C(C1=C[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl)c1ccc(C(=O)C2=C[C@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)cc1.
What is the InChIKey of [4-[(1S,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]phenyl]-[(1R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanone?
The InChIKey is AKGYAUCGJFOCIK-JVSBHGNQSA-N. The full InChI is InChI=1S/C22H6Cl12O2/c23-13-15(25)19(29)9(5-17(13,27)21(19,31)32)11(35)7-1-2-8(4-3-7)12(36)10-6-18(28)14(24)16(26)20(10,30)22(18,33)34/h1-6H/t17-,18+,19+,20-.
What are the key properties of [4-[(1S,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]phenyl]-[(1R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanone?
[4-[(1S,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]phenyl]-[(1R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanone has a molecular weight of 727.72 g/mol, XLogP of 9.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]phenyl]-[(1R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanone is sourced from PubChem (CID 11967033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).