(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

C20H6Br2Cl12 — CID 99648198

IUPAC(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
SMILESClC1=C(Cl)[C@@]2(Cl)[C@@H]3c4cc(Br)c(Br)cc4[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/C20H6Br2Cl12/c21-5-1-3-4(2-6(5)22)8-10(18(30)14(26)12(24)16(8,28)20(18,33)34)9-7(3)15(27)11(23)13(25)17(9,29)19(15,31)32/h1-2,7-10H/t7-,8+,9-,10-,15-,16-,17-,18-/m0/s1
InChIKeyKHPUTZCTTORBDN-YCYQBQBNSA-N
MW831.51 g/mol
LogP11.32
Rot. Bonds

About (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

(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 (PubChem CID 99648198) has the molecular formula C20H6Br2Cl12 and a molecular weight of 831.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99648198
Molecular FormulaC20H6Br2Cl12
Molecular Weight831.51 g/mol
Exact Mass823.51
IUPAC Name(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
SMILESClC1=C(Cl)[C@@]2(Cl)[C@@H]3c4cc(Br)c(Br)cc4[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/C20H6Br2Cl12/c21-5-1-3-4(2-6(5)22)8-10(18(30)14(26)12(24)16(8,28)20(18,33)34)9-7(3)15(27)11(23)13(25)17(9,29)19(15,31)32/h1-2,7-10H/t7-,8+,9-,10-,15-,16-,17-,18-/m0/s1
InChIKeyKHPUTZCTTORBDN-YCYQBQBNSA-N
XLogP11.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.51
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is ClC1=C(Cl)[C@@]2(Cl)[C@@H]3c4cc(Br)c(Br)cc4[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,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?
The InChIKey is KHPUTZCTTORBDN-YCYQBQBNSA-N. The full InChI is InChI=1S/C20H6Br2Cl12/c21-5-1-3-4(2-6(5)22)8-10(18(30)14(26)12(24)16(8,28)20(18,33)34)9-7(3)15(27)11(23)13(25)17(9,29)19(15,31)32/h1-2,7-10H/t7-,8+,9-,10-,15-,16-,17-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 831.51 g/mol, XLogP of 11.32, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99648198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).