(1S,2R,4R,8S,10R,11S)-1,11,12,13,14,14-hexachloro-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradec-12-ene-5,7-dione

C19H13Cl6NO2 — CID 98152382

IUPAC(1S,2R,4R,8S,10R,11S)-1,11,12,13,14,14-hexachloro-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradec-12-ene-5,7-dione
SMILESO=C1[C@H]2C[C@@H]3[C@@H](C[C@H]2C(=O)N1c1ccccc1)[C@]1(Cl)C(Cl)=C(Cl)[C@]3(Cl)C1(Cl)Cl
InChIInChI=1S/C19H13Cl6NO2/c20-13-14(21)18(23)12-7-10-9(6-11(12)17(13,22)19(18,24)25)15(27)26(16(10)28)8-4-2-1-3-5-8/h1-5,9-12H,6-7H2/t9-,10+,11-,12-,17+,18+/m1/s1
InChIKeyMYTYXZIBQKBWLN-MKWZGBROSA-N
MW500.04 g/mol
LogP5.66
Rot. Bonds1

About (1S,2R,4R,8S,10R,11S)-1,11,12,13,14,14-hexachloro-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradec-12-ene-5,7-dione

(1S,2R,4R,8S,10R,11S)-1,11,12,13,14,14-hexachloro-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradec-12-ene-5,7-dione (PubChem CID 98152382) has the molecular formula C19H13Cl6NO2 and a molecular weight of 500.04 g/mol. Its IUPAC name is (1S,2R,4R,8S,10R,11S)-1,11,12,13,14,14-hexachloro-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradec-12-ene-5,7-dione.

Molecular Properties

Compound Name(1S,2R,4R,8S,10R,11S)-1,11,12,13,14,14-hexachloro-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradec-12-ene-5,7-dione
PubChem CID98152382
Molecular FormulaC19H13Cl6NO2
Molecular Weight500.04 g/mol
Exact Mass496.91
IUPAC Name(1S,2R,4R,8S,10R,11S)-1,11,12,13,14,14-hexachloro-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradec-12-ene-5,7-dione
SMILESO=C1[C@H]2C[C@@H]3[C@@H](C[C@H]2C(=O)N1c1ccccc1)[C@]1(Cl)C(Cl)=C(Cl)[C@]3(Cl)C1(Cl)Cl
InChIInChI=1S/C19H13Cl6NO2/c20-13-14(21)18(23)12-7-10-9(6-11(12)17(13,22)19(18,24)25)15(27)26(16(10)28)8-4-2-1-3-5-8/h1-5,9-12H,6-7H2/t9-,10+,11-,12-,17+,18+/m1/s1
InChIKeyMYTYXZIBQKBWLN-MKWZGBROSA-N
XLogP5.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.04
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,8S,10R,11S)-1,11,12,13,14,14-hexachloro-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradec-12-ene-5,7-dione?
The IUPAC name of (1S,2R,4R,8S,10R,11S)-1,11,12,13,14,14-hexachloro-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradec-12-ene-5,7-dione (CID 98152382) is (1S,2R,4R,8S,10R,11S)-1,11,12,13,14,14-hexachloro-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradec-12-ene-5,7-dione.
What is the SMILES notation for (1S,2R,4R,8S,10R,11S)-1,11,12,13,14,14-hexachloro-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradec-12-ene-5,7-dione?
The canonical SMILES for (1S,2R,4R,8S,10R,11S)-1,11,12,13,14,14-hexachloro-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradec-12-ene-5,7-dione is O=C1[C@H]2C[C@@H]3[C@@H](C[C@H]2C(=O)N1c1ccccc1)[C@]1(Cl)C(Cl)=C(Cl)[C@]3(Cl)C1(Cl)Cl.
What is the InChIKey of (1S,2R,4R,8S,10R,11S)-1,11,12,13,14,14-hexachloro-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradec-12-ene-5,7-dione?
The InChIKey is MYTYXZIBQKBWLN-MKWZGBROSA-N. The full InChI is InChI=1S/C19H13Cl6NO2/c20-13-14(21)18(23)12-7-10-9(6-11(12)17(13,22)19(18,24)25)15(27)26(16(10)28)8-4-2-1-3-5-8/h1-5,9-12H,6-7H2/t9-,10+,11-,12-,17+,18+/m1/s1.
What are the key properties of (1S,2R,4R,8S,10R,11S)-1,11,12,13,14,14-hexachloro-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradec-12-ene-5,7-dione?
(1S,2R,4R,8S,10R,11S)-1,11,12,13,14,14-hexachloro-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradec-12-ene-5,7-dione has a molecular weight of 500.04 g/mol, XLogP of 5.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,8S,10R,11S)-1,11,12,13,14,14-hexachloro-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradec-12-ene-5,7-dione is sourced from PubChem (CID 98152382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).