5,6,7,8,13,14,15,16-octachloropentacyclo[10.4.0.04,9.05,8.013,16]hexadeca-6,14-diene

C16H12Cl8 — CID 89234857

IUPAC5,6,7,8,13,14,15,16-octachloropentacyclo[10.4.0.04,9.05,8.013,16]hexadeca-6,14-diene
SMILESClC1=C(Cl)C2(Cl)C3CCC4C(CCC3C12Cl)C1(Cl)C(Cl)=C(Cl)C41Cl
InChIInChI=1S/C16H12Cl8/c17-9-10(18)15(23)7-3-4-8-6(2-1-5(7)13(9,15)21)14(22)11(19)12(20)16(8,14)24/h5-8H,1-4H2
InChIKeyPQIJMMYVDSYAOB-UHFFFAOYSA-N
MW487.90 g/mol
LogP7.37
Rot. Bonds

About 5,6,7,8,13,14,15,16-octachloropentacyclo[10.4.0.04,9.05,8.013,16]hexadeca-6,14-diene

5,6,7,8,13,14,15,16-octachloropentacyclo[10.4.0.04,9.05,8.013,16]hexadeca-6,14-diene (PubChem CID 89234857) has the molecular formula C16H12Cl8 and a molecular weight of 487.90 g/mol. Its IUPAC name is 5,6,7,8,13,14,15,16-octachloropentacyclo[10.4.0.04,9.05,8.013,16]hexadeca-6,14-diene.

Molecular Properties

Compound Name5,6,7,8,13,14,15,16-octachloropentacyclo[10.4.0.04,9.05,8.013,16]hexadeca-6,14-diene
PubChem CID89234857
Molecular FormulaC16H12Cl8
Molecular Weight487.90 g/mol
Exact Mass483.84
IUPAC Name5,6,7,8,13,14,15,16-octachloropentacyclo[10.4.0.04,9.05,8.013,16]hexadeca-6,14-diene
SMILESClC1=C(Cl)C2(Cl)C3CCC4C(CCC3C12Cl)C1(Cl)C(Cl)=C(Cl)C41Cl
InChIInChI=1S/C16H12Cl8/c17-9-10(18)15(23)7-3-4-8-6(2-1-5(7)13(9,15)21)14(22)11(19)12(20)16(8,14)24/h5-8H,1-4H2
InChIKeyPQIJMMYVDSYAOB-UHFFFAOYSA-N
XLogP7.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.90
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8,13,14,15,16-octachloropentacyclo[10.4.0.04,9.05,8.013,16]hexadeca-6,14-diene?
The IUPAC name of 5,6,7,8,13,14,15,16-octachloropentacyclo[10.4.0.04,9.05,8.013,16]hexadeca-6,14-diene (CID 89234857) is 5,6,7,8,13,14,15,16-octachloropentacyclo[10.4.0.04,9.05,8.013,16]hexadeca-6,14-diene.
What is the SMILES notation for 5,6,7,8,13,14,15,16-octachloropentacyclo[10.4.0.04,9.05,8.013,16]hexadeca-6,14-diene?
The canonical SMILES for 5,6,7,8,13,14,15,16-octachloropentacyclo[10.4.0.04,9.05,8.013,16]hexadeca-6,14-diene is ClC1=C(Cl)C2(Cl)C3CCC4C(CCC3C12Cl)C1(Cl)C(Cl)=C(Cl)C41Cl.
What is the InChIKey of 5,6,7,8,13,14,15,16-octachloropentacyclo[10.4.0.04,9.05,8.013,16]hexadeca-6,14-diene?
The InChIKey is PQIJMMYVDSYAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl8/c17-9-10(18)15(23)7-3-4-8-6(2-1-5(7)13(9,15)21)14(22)11(19)12(20)16(8,14)24/h5-8H,1-4H2.
What are the key properties of 5,6,7,8,13,14,15,16-octachloropentacyclo[10.4.0.04,9.05,8.013,16]hexadeca-6,14-diene?
5,6,7,8,13,14,15,16-octachloropentacyclo[10.4.0.04,9.05,8.013,16]hexadeca-6,14-diene has a molecular weight of 487.90 g/mol, XLogP of 7.37, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8,13,14,15,16-octachloropentacyclo[10.4.0.04,9.05,8.013,16]hexadeca-6,14-diene is sourced from PubChem (CID 89234857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).