(1R,2S,4S,7R,8S)-1,8,9,10,11,11-hexachloro-4-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]tricyclo[6.2.1.02,7]undec-9-ene

C18H12Cl12 — CID 99650340

IUPAC(1R,2S,4S,7R,8S)-1,8,9,10,11,11-hexachloro-4-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]tricyclo[6.2.1.02,7]undec-9-ene
SMILESClC1=C(Cl)[C@@]2(Cl)C[C@H]([C@H]3CC[C@@H]4[C@H](C3)[C@@]3(Cl)C(Cl)=C(Cl)[C@]4(Cl)C3(Cl)Cl)[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C18H12Cl12/c19-9-10(20)16(26)8(4-13(9,23)17(16,27)28)5-1-2-6-7(3-5)15(25)12(22)11(21)14(6,24)18(15,29)30/h5-8H,1-4H2/t5-,6+,7-,8+,13-,14-,15+,16-/m0/s1
InChIKeyRFCMCABFBMLNQF-SASCAXKDSA-N
MW653.73 g/mol
LogP9.72
Rot. Bonds1

About (1R,2S,4S,7R,8S)-1,8,9,10,11,11-hexachloro-4-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]tricyclo[6.2.1.02,7]undec-9-ene

(1R,2S,4S,7R,8S)-1,8,9,10,11,11-hexachloro-4-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]tricyclo[6.2.1.02,7]undec-9-ene (PubChem CID 99650340) has the molecular formula C18H12Cl12 and a molecular weight of 653.73 g/mol. Its IUPAC name is (1R,2S,4S,7R,8S)-1,8,9,10,11,11-hexachloro-4-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]tricyclo[6.2.1.02,7]undec-9-ene.

Molecular Properties

Compound Name(1R,2S,4S,7R,8S)-1,8,9,10,11,11-hexachloro-4-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]tricyclo[6.2.1.02,7]undec-9-ene
PubChem CID99650340
Molecular FormulaC18H12Cl12
Molecular Weight653.73 g/mol
Exact Mass647.72
IUPAC Name(1R,2S,4S,7R,8S)-1,8,9,10,11,11-hexachloro-4-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]tricyclo[6.2.1.02,7]undec-9-ene
SMILESClC1=C(Cl)[C@@]2(Cl)C[C@H]([C@H]3CC[C@@H]4[C@H](C3)[C@@]3(Cl)C(Cl)=C(Cl)[C@]4(Cl)C3(Cl)Cl)[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C18H12Cl12/c19-9-10(20)16(26)8(4-13(9,23)17(16,27)28)5-1-2-6-7(3-5)15(25)12(22)11(21)14(6,24)18(15,29)30/h5-8H,1-4H2/t5-,6+,7-,8+,13-,14-,15+,16-/m0/s1
InChIKeyRFCMCABFBMLNQF-SASCAXKDSA-N
XLogP9.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.73
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1R,2S,4S,7R,8S)-1,8,9,10,11,11-hexachloro-4-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]tricyclo[6.2.1.02,7]undec-9-ene with MolForge

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Related Compounds

(1R,2R,4R,7R,8R)-1,8,9,10,11,11-hexachloro-4-[(1S,2S,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]tricyclo[6.2.1.02,7]undec-9-ene
CID 124936391
(1S,2S,5S,6S,9R,10R,13R,14R)-1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene
CID 139074910
5,6,7,8,13,14,15,16-octachloropentacyclo[10.4.0.04,9.05,8.013,16]hexadeca-6,14-diene
CID 89234857
(1S,4R,5R)-1,2,3,4,5,7,7-heptachlorobicyclo[2.2.1]hept-2-ene
CID 21117279
1,2,3,4,7,7-hexachloro-5-ethenylsulfonylbicyclo[2.2.1]hept-2-ene
CID 154088531
1,2,3,4,7,7-hexachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene
CID 134996065
1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 6432407
1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene
CID 71317214
(4S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene
CID 163453952
1-chloro-8-iodotricyclo[5.2.0.02,5]nonane
CID 100950476
(1S,3S,4R,7R)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene
CID 101029437
(1R,2R,3S,4R,6R,7R)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene
CID 171042392

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,7R,8S)-1,8,9,10,11,11-hexachloro-4-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]tricyclo[6.2.1.02,7]undec-9-ene?
The IUPAC name of (1R,2S,4S,7R,8S)-1,8,9,10,11,11-hexachloro-4-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]tricyclo[6.2.1.02,7]undec-9-ene (CID 99650340) is (1R,2S,4S,7R,8S)-1,8,9,10,11,11-hexachloro-4-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]tricyclo[6.2.1.02,7]undec-9-ene.
What is the SMILES notation for (1R,2S,4S,7R,8S)-1,8,9,10,11,11-hexachloro-4-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]tricyclo[6.2.1.02,7]undec-9-ene?
The canonical SMILES for (1R,2S,4S,7R,8S)-1,8,9,10,11,11-hexachloro-4-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]tricyclo[6.2.1.02,7]undec-9-ene is ClC1=C(Cl)[C@@]2(Cl)C[C@H]([C@H]3CC[C@@H]4[C@H](C3)[C@@]3(Cl)C(Cl)=C(Cl)[C@]4(Cl)C3(Cl)Cl)[C@@]1(Cl)C2(Cl)Cl.
What is the InChIKey of (1R,2S,4S,7R,8S)-1,8,9,10,11,11-hexachloro-4-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]tricyclo[6.2.1.02,7]undec-9-ene?
The InChIKey is RFCMCABFBMLNQF-SASCAXKDSA-N. The full InChI is InChI=1S/C18H12Cl12/c19-9-10(20)16(26)8(4-13(9,23)17(16,27)28)5-1-2-6-7(3-5)15(25)12(22)11(21)14(6,24)18(15,29)30/h5-8H,1-4H2/t5-,6+,7-,8+,13-,14-,15+,16-/m0/s1.
What are the key properties of (1R,2S,4S,7R,8S)-1,8,9,10,11,11-hexachloro-4-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]tricyclo[6.2.1.02,7]undec-9-ene?
(1R,2S,4S,7R,8S)-1,8,9,10,11,11-hexachloro-4-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]tricyclo[6.2.1.02,7]undec-9-ene has a molecular weight of 653.73 g/mol, XLogP of 9.72, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,7R,8S)-1,8,9,10,11,11-hexachloro-4-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]tricyclo[6.2.1.02,7]undec-9-ene is sourced from PubChem (CID 99650340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).