4,5,6,7-tetrachloro-1,2,9,16-tetramethoxypentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3(8),4,6,10,12,14-hexaene

C20H16Cl4O4 — CID 635255

IUPAC4,5,6,7-tetrachloro-1,2,9,16-tetramethoxypentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3(8),4,6,10,12,14-hexaene
SMILESCOC12c3ccccc3C3(OC)C(OC)(c4c(Cl)c(Cl)c(Cl)c(Cl)c41)C23OC
InChIInChI=1S/C20H16Cl4O4/c1-25-17-9-7-5-6-8-10(9)18(26-2)19(27-3,20(17,18)28-4)12-11(17)13(21)15(23)16(24)14(12)22/h5-8H,1-4H3
InChIKeyAGSCXOHBOKWVIJ-UHFFFAOYSA-N
MW462.16 g/mol
LogP5.30
Rot. Bonds4

About 4,5,6,7-tetrachloro-1,2,9,16-tetramethoxypentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3(8),4,6,10,12,14-hexaene

4,5,6,7-tetrachloro-1,2,9,16-tetramethoxypentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3(8),4,6,10,12,14-hexaene (PubChem CID 635255) has the molecular formula C20H16Cl4O4 and a molecular weight of 462.16 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-1,2,9,16-tetramethoxypentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3(8),4,6,10,12,14-hexaene.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-1,2,9,16-tetramethoxypentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3(8),4,6,10,12,14-hexaene
PubChem CID635255
Molecular FormulaC20H16Cl4O4
Molecular Weight462.16 g/mol
Exact Mass459.98
IUPAC Name4,5,6,7-tetrachloro-1,2,9,16-tetramethoxypentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3(8),4,6,10,12,14-hexaene
SMILESCOC12c3ccccc3C3(OC)C(OC)(c4c(Cl)c(Cl)c(Cl)c(Cl)c41)C23OC
InChIInChI=1S/C20H16Cl4O4/c1-25-17-9-7-5-6-8-10(9)18(26-2)19(27-3,20(17,18)28-4)12-11(17)13(21)15(23)16(24)14(12)22/h5-8H,1-4H3
InChIKeyAGSCXOHBOKWVIJ-UHFFFAOYSA-N
XLogP5.30
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.16
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4,5,6,7-tetrachloro-1,2,9,16-tetramethoxypentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3(8),4,6,10,12,14-hexaene with MolForge

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Related Compounds

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CID 635039
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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-1,2,9,16-tetramethoxypentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3(8),4,6,10,12,14-hexaene?
The IUPAC name of 4,5,6,7-tetrachloro-1,2,9,16-tetramethoxypentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3(8),4,6,10,12,14-hexaene (CID 635255) is 4,5,6,7-tetrachloro-1,2,9,16-tetramethoxypentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3(8),4,6,10,12,14-hexaene.
What is the SMILES notation for 4,5,6,7-tetrachloro-1,2,9,16-tetramethoxypentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3(8),4,6,10,12,14-hexaene?
The canonical SMILES for 4,5,6,7-tetrachloro-1,2,9,16-tetramethoxypentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3(8),4,6,10,12,14-hexaene is COC12c3ccccc3C3(OC)C(OC)(c4c(Cl)c(Cl)c(Cl)c(Cl)c41)C23OC.
What is the InChIKey of 4,5,6,7-tetrachloro-1,2,9,16-tetramethoxypentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3(8),4,6,10,12,14-hexaene?
The InChIKey is AGSCXOHBOKWVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl4O4/c1-25-17-9-7-5-6-8-10(9)18(26-2)19(27-3,20(17,18)28-4)12-11(17)13(21)15(23)16(24)14(12)22/h5-8H,1-4H3.
What are the key properties of 4,5,6,7-tetrachloro-1,2,9,16-tetramethoxypentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3(8),4,6,10,12,14-hexaene?
4,5,6,7-tetrachloro-1,2,9,16-tetramethoxypentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3(8),4,6,10,12,14-hexaene has a molecular weight of 462.16 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-1,2,9,16-tetramethoxypentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3(8),4,6,10,12,14-hexaene is sourced from PubChem (CID 635255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).