(1R,2R,3S,6S,7R,8S,9S,13R)-11-(4-bromophenyl)-3,4,5,6,15,15-hexachloro-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione

C20H12BrCl6NO2 — CID 98153388

About (1R,2R,3S,6S,7R,8S,9S,13R)-11-(4-bromophenyl)-3,4,5,6,15,15-hexachloro-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione

(1R,2R,3S,6S,7R,8S,9S,13R)-11-(4-bromophenyl)-3,4,5,6,15,15-hexachloro-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (PubChem CID 98153388) has the molecular formula C20H12BrCl6NO2 and a molecular weight of 590.94 g/mol. Its IUPAC name is (1R,2R,3S,6S,7R,8S,9S,13R)-11-(4-bromophenyl)-3,4,5,6,15,15-hexachloro-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione.

Molecular Properties

• Compound Name: (1R,2R,3S,6S,7R,8S,9S,13R)-11-(4-bromophenyl)-3,4,5,6,15,15-hexachloro-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
• PubChem CID: 98153388
• Molecular Formula: C20H12BrCl6NO2
• Molecular Weight: 590.94 g/mol
• Exact Mass: 586.82
• IUPAC Name: (1R,2R,3S,6S,7R,8S,9S,13R)-11-(4-bromophenyl)-3,4,5,6,15,15-hexachloro-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
• SMILES: O=C1[C@@H]2[C@H]3C[C@@H]([C@@H]2C(=O)N1c1ccc(Br)cc1)[C@@H]1[C@@H]3[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl
• InChI: InChI=1S/C20H12BrCl6NO2/c21-6-1-3-7(4-2-6)28-16(29)10-8-5-9(11(10)17(28)30)13-12(8)18(24)14(22)15(23)19(13,25)20(18,26)27/h1-4,8-13H,5H2/t8-,9+,10-,11+,12-,13-,18+,19+/m1/s1
• InChIKey: NKAJGRIBVLLZNF-HDMRARPLSA-N
• XLogP: 6.28
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.94
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6S,7R,8S,9S,13R)-11-(4-bromophenyl)-3,4,5,6,15,15-hexachloro-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?

The IUPAC name of (1R,2R,3S,6S,7R,8S,9S,13R)-11-(4-bromophenyl)-3,4,5,6,15,15-hexachloro-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (CID 98153388) is (1R,2R,3S,6S,7R,8S,9S,13R)-11-(4-bromophenyl)-3,4,5,6,15,15-hexachloro-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione.

What is the SMILES notation for (1R,2R,3S,6S,7R,8S,9S,13R)-11-(4-bromophenyl)-3,4,5,6,15,15-hexachloro-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?

The canonical SMILES for (1R,2R,3S,6S,7R,8S,9S,13R)-11-(4-bromophenyl)-3,4,5,6,15,15-hexachloro-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is O=C1[C@@H]2[C@H]3C[C@@H]([C@@H]2C(=O)N1c1ccc(Br)cc1)[C@@H]1[C@@H]3[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl.

What is the InChIKey of (1R,2R,3S,6S,7R,8S,9S,13R)-11-(4-bromophenyl)-3,4,5,6,15,15-hexachloro-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?

The InChIKey is NKAJGRIBVLLZNF-HDMRARPLSA-N. The full InChI is InChI=1S/C20H12BrCl6NO2/c21-6-1-3-7(4-2-6)28-16(29)10-8-5-9(11(10)17(28)30)13-12(8)18(24)14(22)15(23)19(13,25)20(18,26)27/h1-4,8-13H,5H2/t8-,9+,10-,11+,12-,13-,18+,19+/m1/s1.

What are the key properties of (1R,2R,3S,6S,7R,8S,9S,13R)-11-(4-bromophenyl)-3,4,5,6,15,15-hexachloro-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?

(1R,2R,3S,6S,7R,8S,9S,13R)-11-(4-bromophenyl)-3,4,5,6,15,15-hexachloro-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione has a molecular weight of 590.94 g/mol, XLogP of 6.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,6S,7R,8S,9S,13R)-11-(4-bromophenyl)-3,4,5,6,15,15-hexachloro-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is sourced from PubChem (CID 98153388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).