(1R,2R,3R,4S,7S,8S,10R,11R,12R,13R,16R,17S)-4,5,6,7,13,14,15,16,19,19,20,20-dodecachloroheptacyclo[9.6.1.14,7.113,16.02,10.03,8.012,17]icosa-5,14-diene

C20H12Cl12 — CID 124935103

IUPAC(1R,2R,3R,4S,7S,8S,10R,11R,12R,13R,16R,17S)-4,5,6,7,13,14,15,16,19,19,20,20-dodecachloroheptacyclo[9.6.1.14,7.113,16.02,10.03,8.012,17]icosa-5,14-diene
SMILESClC1=C(Cl)[C@@]2(Cl)[C@H]3C[C@@H]4[C@H]5C[C@H]([C@@H]4[C@H]3[C@@]1(Cl)C2(Cl)Cl)[C@H]1[C@@H]5[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C20H12Cl12/c21-11-12(22)18(28)10-6(15(11,25)19(18,29)30)2-3-4-1-5(7(3)10)9-8(4)16(26)13(23)14(24)17(9,27)20(16,31)32/h3-10H,1-2H2/t3-,4-,5-,6+,7-,8-,9+,10+,15+,16-,17-,18+/m1/s1
InChIKeyCOOHPPAZRZIWHM-BEVWCMSJSA-N
MW677.75 g/mol
LogP9.43
Rot. Bonds

About (1R,2R,3R,4S,7S,8S,10R,11R,12R,13R,16R,17S)-4,5,6,7,13,14,15,16,19,19,20,20-dodecachloroheptacyclo[9.6.1.14,7.113,16.02,10.03,8.012,17]icosa-5,14-diene

(1R,2R,3R,4S,7S,8S,10R,11R,12R,13R,16R,17S)-4,5,6,7,13,14,15,16,19,19,20,20-dodecachloroheptacyclo[9.6.1.14,7.113,16.02,10.03,8.012,17]icosa-5,14-diene (PubChem CID 124935103) has the molecular formula C20H12Cl12 and a molecular weight of 677.75 g/mol. Its IUPAC name is (1R,2R,3R,4S,7S,8S,10R,11R,12R,13R,16R,17S)-4,5,6,7,13,14,15,16,19,19,20,20-dodecachloroheptacyclo[9.6.1.14,7.113,16.02,10.03,8.012,17]icosa-5,14-diene.

Molecular Properties

Compound Name(1R,2R,3R,4S,7S,8S,10R,11R,12R,13R,16R,17S)-4,5,6,7,13,14,15,16,19,19,20,20-dodecachloroheptacyclo[9.6.1.14,7.113,16.02,10.03,8.012,17]icosa-5,14-diene
PubChem CID124935103
Molecular FormulaC20H12Cl12
Molecular Weight677.75 g/mol
Exact Mass671.72
IUPAC Name(1R,2R,3R,4S,7S,8S,10R,11R,12R,13R,16R,17S)-4,5,6,7,13,14,15,16,19,19,20,20-dodecachloroheptacyclo[9.6.1.14,7.113,16.02,10.03,8.012,17]icosa-5,14-diene
SMILESClC1=C(Cl)[C@@]2(Cl)[C@H]3C[C@@H]4[C@H]5C[C@H]([C@@H]4[C@H]3[C@@]1(Cl)C2(Cl)Cl)[C@H]1[C@@H]5[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C20H12Cl12/c21-11-12(22)18(28)10-6(15(11,25)19(18,29)30)2-3-4-1-5(7(3)10)9-8(4)16(26)13(23)14(24)17(9,27)20(16,31)32/h3-10H,1-2H2/t3-,4-,5-,6+,7-,8-,9+,10+,15+,16-,17-,18+/m1/s1
InChIKeyCOOHPPAZRZIWHM-BEVWCMSJSA-N
XLogP9.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.75
LogP ≤ 59.43
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,3R,4S,7S,8S,10R,11R,12R,13R,16R,17S)-4,5,6,7,13,14,15,16,19,19,20,20-dodecachloroheptacyclo[9.6.1.14,7.113,16.02,10.03,8.012,17]icosa-5,14-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S,7S,8S,10R,11R,12R,13R,16R,17S)-4,5,6,7,13,14,15,16,19,19,20,20-dodecachloroheptacyclo[9.6.1.14,7.113,16.02,10.03,8.012,17]icosa-5,14-diene?
The IUPAC name of (1R,2R,3R,4S,7S,8S,10R,11R,12R,13R,16R,17S)-4,5,6,7,13,14,15,16,19,19,20,20-dodecachloroheptacyclo[9.6.1.14,7.113,16.02,10.03,8.012,17]icosa-5,14-diene (CID 124935103) is (1R,2R,3R,4S,7S,8S,10R,11R,12R,13R,16R,17S)-4,5,6,7,13,14,15,16,19,19,20,20-dodecachloroheptacyclo[9.6.1.14,7.113,16.02,10.03,8.012,17]icosa-5,14-diene.
What is the SMILES notation for (1R,2R,3R,4S,7S,8S,10R,11R,12R,13R,16R,17S)-4,5,6,7,13,14,15,16,19,19,20,20-dodecachloroheptacyclo[9.6.1.14,7.113,16.02,10.03,8.012,17]icosa-5,14-diene?
The canonical SMILES for (1R,2R,3R,4S,7S,8S,10R,11R,12R,13R,16R,17S)-4,5,6,7,13,14,15,16,19,19,20,20-dodecachloroheptacyclo[9.6.1.14,7.113,16.02,10.03,8.012,17]icosa-5,14-diene is ClC1=C(Cl)[C@@]2(Cl)[C@H]3C[C@@H]4[C@H]5C[C@H]([C@@H]4[C@H]3[C@@]1(Cl)C2(Cl)Cl)[C@H]1[C@@H]5[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl.
What is the InChIKey of (1R,2R,3R,4S,7S,8S,10R,11R,12R,13R,16R,17S)-4,5,6,7,13,14,15,16,19,19,20,20-dodecachloroheptacyclo[9.6.1.14,7.113,16.02,10.03,8.012,17]icosa-5,14-diene?
The InChIKey is COOHPPAZRZIWHM-BEVWCMSJSA-N. The full InChI is InChI=1S/C20H12Cl12/c21-11-12(22)18(28)10-6(15(11,25)19(18,29)30)2-3-4-1-5(7(3)10)9-8(4)16(26)13(23)14(24)17(9,27)20(16,31)32/h3-10H,1-2H2/t3-,4-,5-,6+,7-,8-,9+,10+,15+,16-,17-,18+/m1/s1.
What are the key properties of (1R,2R,3R,4S,7S,8S,10R,11R,12R,13R,16R,17S)-4,5,6,7,13,14,15,16,19,19,20,20-dodecachloroheptacyclo[9.6.1.14,7.113,16.02,10.03,8.012,17]icosa-5,14-diene?
(1R,2R,3R,4S,7S,8S,10R,11R,12R,13R,16R,17S)-4,5,6,7,13,14,15,16,19,19,20,20-dodecachloroheptacyclo[9.6.1.14,7.113,16.02,10.03,8.012,17]icosa-5,14-diene has a molecular weight of 677.75 g/mol, XLogP of 9.43, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S,7S,8S,10R,11R,12R,13R,16R,17S)-4,5,6,7,13,14,15,16,19,19,20,20-dodecachloroheptacyclo[9.6.1.14,7.113,16.02,10.03,8.012,17]icosa-5,14-diene is sourced from PubChem (CID 124935103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).