3,4,5,6-tetrachloro-1,8,15,16-tetramethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaene

C20H16Cl4O4 — CID 635039

IUPAC3,4,5,6-tetrachloro-1,8,15,16-tetramethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaene
SMILESCOC1=C(OC)C2(OC)c3ccccc3C1(OC)c1c(Cl)c(Cl)c(Cl)c(Cl)c12
InChIInChI=1S/C20H16Cl4O4/c1-25-17-18(26-2)20(28-4)10-8-6-5-7-9(10)19(17,27-3)11-12(20)14(22)16(24)15(23)13(11)21/h5-8H,1-4H3
InChIKeyRLQFWCNCFHDXBY-UHFFFAOYSA-N
MW462.16 g/mol
LogP5.91
Rot. Bonds4

About 3,4,5,6-tetrachloro-1,8,15,16-tetramethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaene

3,4,5,6-tetrachloro-1,8,15,16-tetramethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaene (PubChem CID 635039) has the molecular formula C20H16Cl4O4 and a molecular weight of 462.16 g/mol. Its IUPAC name is 3,4,5,6-tetrachloro-1,8,15,16-tetramethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaene.

Molecular Properties

Compound Name3,4,5,6-tetrachloro-1,8,15,16-tetramethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaene
PubChem CID635039
Molecular FormulaC20H16Cl4O4
Molecular Weight462.16 g/mol
Exact Mass459.98
IUPAC Name3,4,5,6-tetrachloro-1,8,15,16-tetramethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaene
SMILESCOC1=C(OC)C2(OC)c3ccccc3C1(OC)c1c(Cl)c(Cl)c(Cl)c(Cl)c12
InChIInChI=1S/C20H16Cl4O4/c1-25-17-18(26-2)20(28-4)10-8-6-5-7-9(10)19(17,27-3)11-12(20)14(22)16(24)15(23)13(11)21/h5-8H,1-4H3
InChIKeyRLQFWCNCFHDXBY-UHFFFAOYSA-N
XLogP5.91
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 ≤ 55.91
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 3,4,5,6-tetrachloro-1,8,15,16-tetramethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrachloro-1,8,15,16-tetramethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaene?
The IUPAC name of 3,4,5,6-tetrachloro-1,8,15,16-tetramethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaene (CID 635039) is 3,4,5,6-tetrachloro-1,8,15,16-tetramethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaene.
What is the SMILES notation for 3,4,5,6-tetrachloro-1,8,15,16-tetramethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaene?
The canonical SMILES for 3,4,5,6-tetrachloro-1,8,15,16-tetramethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaene is COC1=C(OC)C2(OC)c3ccccc3C1(OC)c1c(Cl)c(Cl)c(Cl)c(Cl)c12.
What is the InChIKey of 3,4,5,6-tetrachloro-1,8,15,16-tetramethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaene?
The InChIKey is RLQFWCNCFHDXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl4O4/c1-25-17-18(26-2)20(28-4)10-8-6-5-7-9(10)19(17,27-3)11-12(20)14(22)16(24)15(23)13(11)21/h5-8H,1-4H3.
What are the key properties of 3,4,5,6-tetrachloro-1,8,15,16-tetramethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaene?
3,4,5,6-tetrachloro-1,8,15,16-tetramethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaene has a molecular weight of 462.16 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrachloro-1,8,15,16-tetramethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaene is sourced from PubChem (CID 635039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).