11,12,13,14-tetrachloro-17,17-dimethoxypentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaene

C19H14Cl4O2 — CID 134122073

IUPAC11,12,13,14-tetrachloro-17,17-dimethoxypentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaene
SMILESCOC1(OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C1c3cccc4cccc(c34)C12
InChIInChI=1S/C19H14Cl4O2/c1-24-19(25-2)17(22)13-10-7-3-5-9-6-4-8-11(12(9)10)14(13)18(19,23)16(21)15(17)20/h3-8,13-14H,1-2H3
InChIKeyUYXMAEADRLKSNL-UHFFFAOYSA-N
MW416.13 g/mol
LogP5.68
Rot. Bonds2

About 11,12,13,14-tetrachloro-17,17-dimethoxypentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaene

11,12,13,14-tetrachloro-17,17-dimethoxypentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaene (PubChem CID 134122073) has the molecular formula C19H14Cl4O2 and a molecular weight of 416.13 g/mol. Its IUPAC name is 11,12,13,14-tetrachloro-17,17-dimethoxypentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaene.

Molecular Properties

Compound Name11,12,13,14-tetrachloro-17,17-dimethoxypentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaene
PubChem CID134122073
Molecular FormulaC19H14Cl4O2
Molecular Weight416.13 g/mol
Exact Mass413.97
IUPAC Name11,12,13,14-tetrachloro-17,17-dimethoxypentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaene
SMILESCOC1(OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C1c3cccc4cccc(c34)C12
InChIInChI=1S/C19H14Cl4O2/c1-24-19(25-2)17(22)13-10-7-3-5-9-6-4-8-11(12(9)10)14(13)18(19,23)16(21)15(17)20/h3-8,13-14H,1-2H3
InChIKeyUYXMAEADRLKSNL-UHFFFAOYSA-N
XLogP5.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.13
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 11,12,13,14-tetrachloro-17,17-dimethoxypentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,12,13,14-tetrachloro-17,17-dimethoxypentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaene?
The IUPAC name of 11,12,13,14-tetrachloro-17,17-dimethoxypentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaene (CID 134122073) is 11,12,13,14-tetrachloro-17,17-dimethoxypentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaene.
What is the SMILES notation for 11,12,13,14-tetrachloro-17,17-dimethoxypentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaene?
The canonical SMILES for 11,12,13,14-tetrachloro-17,17-dimethoxypentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaene is COC1(OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C1c3cccc4cccc(c34)C12.
What is the InChIKey of 11,12,13,14-tetrachloro-17,17-dimethoxypentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaene?
The InChIKey is UYXMAEADRLKSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl4O2/c1-24-19(25-2)17(22)13-10-7-3-5-9-6-4-8-11(12(9)10)14(13)18(19,23)16(21)15(17)20/h3-8,13-14H,1-2H3.
What are the key properties of 11,12,13,14-tetrachloro-17,17-dimethoxypentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaene?
11,12,13,14-tetrachloro-17,17-dimethoxypentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaene has a molecular weight of 416.13 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12,13,14-tetrachloro-17,17-dimethoxypentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaene is sourced from PubChem (CID 134122073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).