2,3,4,6,7,9,10,11-octachlorotetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-15-one

C15Cl8O — CID 5247658

IUPAC2,3,4,6,7,9,10,11-octachlorotetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-15-one
SMILESO=c1c2c(Cl)c(Cl)c(Cl)c3c(Cl)c(Cl)c4c(Cl)c(Cl)c(Cl)c1c4c32
InChIInChI=1S/C15Cl8O/c16-7-3-1-2-4(8(7)17)10(19)14(23)12(21)6(2)15(24)5(1)11(20)13(22)9(3)18
InChIKeyHGBCKEMXHLFXHY-UHFFFAOYSA-N
MW479.79 g/mol
LogP8.61
Rot. Bonds

About 2,3,4,6,7,9,10,11-octachlorotetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-15-one

2,3,4,6,7,9,10,11-octachlorotetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-15-one (PubChem CID 5247658) has the molecular formula C15Cl8O and a molecular weight of 479.79 g/mol. Its IUPAC name is 2,3,4,6,7,9,10,11-octachlorotetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-15-one.

Molecular Properties

Compound Name2,3,4,6,7,9,10,11-octachlorotetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-15-one
PubChem CID5247658
Molecular FormulaC15Cl8O
Molecular Weight479.79 g/mol
Exact Mass475.75
IUPAC Name2,3,4,6,7,9,10,11-octachlorotetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-15-one
SMILESO=c1c2c(Cl)c(Cl)c(Cl)c3c(Cl)c(Cl)c4c(Cl)c(Cl)c(Cl)c1c4c32
InChIInChI=1S/C15Cl8O/c16-7-3-1-2-4(8(7)17)10(19)14(23)12(21)6(2)15(24)5(1)11(20)13(22)9(3)18
InChIKeyHGBCKEMXHLFXHY-UHFFFAOYSA-N
XLogP8.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.79
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,3,4,6,7,9,10,11-octachlorotetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,9,10,11-octachlorotetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-15-one?
The IUPAC name of 2,3,4,6,7,9,10,11-octachlorotetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-15-one (CID 5247658) is 2,3,4,6,7,9,10,11-octachlorotetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-15-one.
What is the SMILES notation for 2,3,4,6,7,9,10,11-octachlorotetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-15-one?
The canonical SMILES for 2,3,4,6,7,9,10,11-octachlorotetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-15-one is O=c1c2c(Cl)c(Cl)c(Cl)c3c(Cl)c(Cl)c4c(Cl)c(Cl)c(Cl)c1c4c32.
What is the InChIKey of 2,3,4,6,7,9,10,11-octachlorotetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-15-one?
The InChIKey is HGBCKEMXHLFXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15Cl8O/c16-7-3-1-2-4(8(7)17)10(19)14(23)12(21)6(2)15(24)5(1)11(20)13(22)9(3)18.
What are the key properties of 2,3,4,6,7,9,10,11-octachlorotetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-15-one?
2,3,4,6,7,9,10,11-octachlorotetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-15-one has a molecular weight of 479.79 g/mol, XLogP of 8.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,9,10,11-octachlorotetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-15-one is sourced from PubChem (CID 5247658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).