(1S,2S,3S,4S,7R,8S,15S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene

C20H8Cl12 — CID 13032855

IUPAC(1S,2S,3S,4S,7R,8S,15S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene
SMILESClC1=C(Cl)[C@]2(Cl)[C@@H]3c4ccccc4[C@@H]4[C@H]([C@@H]3[C@@]1(Cl)C2(Cl)Cl)[C@]1(Cl)C(Cl)=C(Cl)[C@@]4(Cl)C1(Cl)Cl
InChIInChI=1S/C20H8Cl12/c21-11-13(23)17(27)9-7(15(11,25)19(17,29)30)5-3-1-2-4-6(5)8-10(9)18(28)14(24)12(22)16(8,26)20(18,31)32/h1-4,7-10H/t7-,8-,9-,10-,15-,16-,17+,18+/m1/s1
InChIKeyULBZLTIPWBXWCY-NUCQHSGMSA-N
MW673.72 g/mol
LogP9.79
Rot. Bonds

About (1S,2S,3S,4S,7R,8S,15S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene

(1S,2S,3S,4S,7R,8S,15S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene (PubChem CID 13032855) has the molecular formula C20H8Cl12 and a molecular weight of 673.72 g/mol. Its IUPAC name is (1S,2S,3S,4S,7R,8S,15S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene.

Molecular Properties

Compound Name(1S,2S,3S,4S,7R,8S,15S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene
PubChem CID13032855
Molecular FormulaC20H8Cl12
Molecular Weight673.72 g/mol
Exact Mass667.69
IUPAC Name(1S,2S,3S,4S,7R,8S,15S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene
SMILESClC1=C(Cl)[C@]2(Cl)[C@@H]3c4ccccc4[C@@H]4[C@H]([C@@H]3[C@@]1(Cl)C2(Cl)Cl)[C@]1(Cl)C(Cl)=C(Cl)[C@@]4(Cl)C1(Cl)Cl
InChIInChI=1S/C20H8Cl12/c21-11-13(23)17(27)9-7(15(11,25)19(17,29)30)5-3-1-2-4-6(5)8-10(9)18(28)14(24)12(22)16(8,26)20(18,31)32/h1-4,7-10H/t7-,8-,9-,10-,15-,16-,17+,18+/m1/s1
InChIKeyULBZLTIPWBXWCY-NUCQHSGMSA-N
XLogP9.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.72
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,4S,7R,8S,15S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene with MolForge

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Related Compounds

(1S,2R,3R,4S,7S,8R,15S,16S)-11,12-dibromo-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene
CID 99648198
(1S,4R,7S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonic acid
CID 71310031
(1S,2R,3R,4S,7S,8S,15S,16S)-1,4,5,6,7,11,16,17,18,19,19,20,20-tridecachloro-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene
CID 99656392
(1R,2R,3R,4R,7S,8R,15R,16S)-1,4,7,16-tetrachloro-19,19,20,20-tetramethoxyhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-9,11,13-triene-5,6,17,18-tetrone
CID 102264152
(1S,2R,3R,4S,7S,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-11-iodo-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene
CID 99656397
(1S,2R,3S,4S,7S,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-methylhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonic acid
CID 99656364
(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124677661
3,4,5,6-tetrachloro-16,16-dimethoxy-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene
CID 90487155
(1R,2S,7R,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 98633400
(1R,2S,3R,5R,7R,8S)-1,8,9,10,11,11-hexachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one
CID 102268247
(1S,2S,3R,6S,7S,8S)-3,4,5,6-tetrachloro-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene
CID 98163475
(1S,2R,3S,6R,7S,8S)-3,4,5,6-tetrachloro-16,16-dimethoxypentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene
CID 98555477

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S,7R,8S,15S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene?
The IUPAC name of (1S,2S,3S,4S,7R,8S,15S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene (CID 13032855) is (1S,2S,3S,4S,7R,8S,15S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene.
What is the SMILES notation for (1S,2S,3S,4S,7R,8S,15S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene?
The canonical SMILES for (1S,2S,3S,4S,7R,8S,15S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene is ClC1=C(Cl)[C@]2(Cl)[C@@H]3c4ccccc4[C@@H]4[C@H]([C@@H]3[C@@]1(Cl)C2(Cl)Cl)[C@]1(Cl)C(Cl)=C(Cl)[C@@]4(Cl)C1(Cl)Cl.
What is the InChIKey of (1S,2S,3S,4S,7R,8S,15S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene?
The InChIKey is ULBZLTIPWBXWCY-NUCQHSGMSA-N. The full InChI is InChI=1S/C20H8Cl12/c21-11-13(23)17(27)9-7(15(11,25)19(17,29)30)5-3-1-2-4-6(5)8-10(9)18(28)14(24)12(22)16(8,26)20(18,31)32/h1-4,7-10H/t7-,8-,9-,10-,15-,16-,17+,18+/m1/s1.
What are the key properties of (1S,2S,3S,4S,7R,8S,15S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene?
(1S,2S,3S,4S,7R,8S,15S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene has a molecular weight of 673.72 g/mol, XLogP of 9.79, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S,7R,8S,15S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene is sourced from PubChem (CID 13032855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).