(1S,2S,3S,4R,7R,8S,15R,16S)-1,4,5,6,7,10,11,12,13,16,17,18,19,19,20,20-hexadecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene

C20H4Cl16 — CID 124923690

IUPAC(1S,2S,3S,4R,7R,8S,15R,16S)-1,4,5,6,7,10,11,12,13,16,17,18,19,19,20,20-hexadecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene
SMILESClC1=C(Cl)[C@@]2(Cl)[C@H]3c4c(Cl)c(Cl)c(Cl)c(Cl)c4[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/C20H4Cl16/c21-7-1-2(8(22)10(24)9(7)23)4-6(18(32)14(28)12(26)16(4,30)20(18,35)36)5-3(1)15(29)11(25)13(27)17(5,31)19(15,33)34/h3-6H/t3-,4+,5-,6-,15-,16+,17-,18+/m1/s1
InChIKeyTYLICGTWUJQTQZ-CNBYMXDUSA-N
MW811.50 g/mol
LogP12.40
Rot. Bonds

About (1S,2S,3S,4R,7R,8S,15R,16S)-1,4,5,6,7,10,11,12,13,16,17,18,19,19,20,20-hexadecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene

(1S,2S,3S,4R,7R,8S,15R,16S)-1,4,5,6,7,10,11,12,13,16,17,18,19,19,20,20-hexadecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene (PubChem CID 124923690) has the molecular formula C20H4Cl16 and a molecular weight of 811.50 g/mol. Its IUPAC name is (1S,2S,3S,4R,7R,8S,15R,16S)-1,4,5,6,7,10,11,12,13,16,17,18,19,19,20,20-hexadecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene.

Molecular Properties

Compound Name(1S,2S,3S,4R,7R,8S,15R,16S)-1,4,5,6,7,10,11,12,13,16,17,18,19,19,20,20-hexadecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene
PubChem CID124923690
Molecular FormulaC20H4Cl16
Molecular Weight811.50 g/mol
Exact Mass803.53
IUPAC Name(1S,2S,3S,4R,7R,8S,15R,16S)-1,4,5,6,7,10,11,12,13,16,17,18,19,19,20,20-hexadecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene
SMILESClC1=C(Cl)[C@@]2(Cl)[C@H]3c4c(Cl)c(Cl)c(Cl)c(Cl)c4[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/C20H4Cl16/c21-7-1-2(8(22)10(24)9(7)23)4-6(18(32)14(28)12(26)16(4,30)20(18,35)36)5-3(1)15(29)11(25)13(27)17(5,31)19(15,33)34/h3-6H/t3-,4+,5-,6-,15-,16+,17-,18+/m1/s1
InChIKeyTYLICGTWUJQTQZ-CNBYMXDUSA-N
XLogP12.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.50
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (1S,2S,3S,4R,7R,8S,15R,16S)-1,4,5,6,7,10,11,12,13,16,17,18,19,19,20,20-hexadecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene with MolForge

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Related Compounds

(1S,2S,3S,4R,7S,8S,15S,16R)-1,4,5,6,7,10,11,12,13,16,17,18,19,19,20,20-hexadecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene
CID 125036082
(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
(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
(2S,3R,6S,7R,9R,10S,13S,14R)-3,4,5,6,10,11,12,13,16,16,17,17-dodecachlorohexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene
CID 99649825
(1S,2S,3S,5S,6R,7S)-1,3,5,7,8,9,10,10-octachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene
CID 121493397
(1S,2S,3S,4S,7S,8S,10S,11S)-1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-thiapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-diene
CID 99676296
(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
(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
(1S,2R,7R,8S)-1,8,9,10,11,11-hexachloro-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
CID 98156451
(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
(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
(1R,7S)-1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene
CID 117063826

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,7R,8S,15R,16S)-1,4,5,6,7,10,11,12,13,16,17,18,19,19,20,20-hexadecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene?
The IUPAC name of (1S,2S,3S,4R,7R,8S,15R,16S)-1,4,5,6,7,10,11,12,13,16,17,18,19,19,20,20-hexadecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene (CID 124923690) is (1S,2S,3S,4R,7R,8S,15R,16S)-1,4,5,6,7,10,11,12,13,16,17,18,19,19,20,20-hexadecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene.
What is the SMILES notation for (1S,2S,3S,4R,7R,8S,15R,16S)-1,4,5,6,7,10,11,12,13,16,17,18,19,19,20,20-hexadecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene?
The canonical SMILES for (1S,2S,3S,4R,7R,8S,15R,16S)-1,4,5,6,7,10,11,12,13,16,17,18,19,19,20,20-hexadecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene is ClC1=C(Cl)[C@@]2(Cl)[C@H]3c4c(Cl)c(Cl)c(Cl)c(Cl)c4[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,4R,7R,8S,15R,16S)-1,4,5,6,7,10,11,12,13,16,17,18,19,19,20,20-hexadecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene?
The InChIKey is TYLICGTWUJQTQZ-CNBYMXDUSA-N. The full InChI is InChI=1S/C20H4Cl16/c21-7-1-2(8(22)10(24)9(7)23)4-6(18(32)14(28)12(26)16(4,30)20(18,35)36)5-3(1)15(29)11(25)13(27)17(5,31)19(15,33)34/h3-6H/t3-,4+,5-,6-,15-,16+,17-,18+/m1/s1.
What are the key properties of (1S,2S,3S,4R,7R,8S,15R,16S)-1,4,5,6,7,10,11,12,13,16,17,18,19,19,20,20-hexadecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene?
(1S,2S,3S,4R,7R,8S,15R,16S)-1,4,5,6,7,10,11,12,13,16,17,18,19,19,20,20-hexadecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene has a molecular weight of 811.50 g/mol, XLogP of 12.40, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,7R,8S,15R,16S)-1,4,5,6,7,10,11,12,13,16,17,18,19,19,20,20-hexadecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene is sourced from PubChem (CID 124923690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).