1,2,3,4,5,6,7,8-octachloroanthracene-9,10-dione

C14Cl8O2 — CID 635505

IUPAC1,2,3,4,5,6,7,8-octachloroanthracene-9,10-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIInChI=1S/C14Cl8O2/c15-5-1-2(6(16)10(20)9(5)19)14(24)4-3(13(1)23)7(17)11(21)12(22)8(4)18
InChIKeyZJKQCGDSUUXRMI-UHFFFAOYSA-N
MW483.78 g/mol
LogP7.69
Rot. Bonds

About 1,2,3,4,5,6,7,8-octachloroanthracene-9,10-dione

1,2,3,4,5,6,7,8-octachloroanthracene-9,10-dione (PubChem CID 635505) has the molecular formula C14Cl8O2 and a molecular weight of 483.78 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octachloroanthracene-9,10-dione.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8-octachloroanthracene-9,10-dione
PubChem CID635505
Molecular FormulaC14Cl8O2
Molecular Weight483.78 g/mol
Exact Mass479.74
IUPAC Name1,2,3,4,5,6,7,8-octachloroanthracene-9,10-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIInChI=1S/C14Cl8O2/c15-5-1-2(6(16)10(20)9(5)19)14(24)4-3(13(1)23)7(17)11(21)12(22)8(4)18
InChIKeyZJKQCGDSUUXRMI-UHFFFAOYSA-N
XLogP7.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.78
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4-Tetrachloroanthracene-9,10-dione
CID 275870
3,4,5,6-Tetrachlorophthaloyl chloride
CID 12132776
Perchlornaphtochinon
CID 12857319
Pentachloranthrachinon
CID 101503060
Hexachloranthrachinon
CID 101503063
1-(2-Acetyl-3,4,5,6-tetrachlorophenyl)ethanone
CID 123894903
1,2,4,5,6,7,8-Heptachloranthrachinon
CID 129648228
Heptachloranthrachinon
CID 129648237
4a,5,6,7,8,9a-Hexachloro-1,4,4a,9a-tetrahydroanthracene-9,10-dione
CID 233733
Bis(2,3,4,5,6-pentachlorophenyl)methanone
CID 10324599
1,2,3,5,6,7,8,9-Octachloro-cyclopenta[def]phenanthren-4-one
CID 5247658
Octachloro-9,10-phenanthrenequinone
CID 12857329

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octachloroanthracene-9,10-dione?
The IUPAC name of 1,2,3,4,5,6,7,8-octachloroanthracene-9,10-dione (CID 635505) is 1,2,3,4,5,6,7,8-octachloroanthracene-9,10-dione.
What is the SMILES notation for 1,2,3,4,5,6,7,8-octachloroanthracene-9,10-dione?
The canonical SMILES for 1,2,3,4,5,6,7,8-octachloroanthracene-9,10-dione is O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.
What is the InChIKey of 1,2,3,4,5,6,7,8-octachloroanthracene-9,10-dione?
The InChIKey is ZJKQCGDSUUXRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14Cl8O2/c15-5-1-2(6(16)10(20)9(5)19)14(24)4-3(13(1)23)7(17)11(21)12(22)8(4)18.
What are the key properties of 1,2,3,4,5,6,7,8-octachloroanthracene-9,10-dione?
1,2,3,4,5,6,7,8-octachloroanthracene-9,10-dione has a molecular weight of 483.78 g/mol, XLogP of 7.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8-octachloroanthracene-9,10-dione is sourced from PubChem (CID 635505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).