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

C14Cl8O2 — CID 12857329

IUPAC1,2,3,4,5,6,7,8-octachlorophenanthrene-9,10-dione
SMILESO=C1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2-c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIInChI=1S/C14Cl8O2/c15-5-1-2-4(8(18)12(22)10(20)6(2)16)14(24)13(23)3(1)7(17)11(21)9(5)19
InChIKeyXNKDQWXCCJLPLJ-UHFFFAOYSA-N
MW483.78 g/mol
LogP7.96
Rot. Bonds

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

1,2,3,4,5,6,7,8-octachlorophenanthrene-9,10-dione (PubChem CID 12857329) 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-octachlorophenanthrene-9,10-dione.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8-octachlorophenanthrene-9,10-dione
PubChem CID12857329
Molecular FormulaC14Cl8O2
Molecular Weight483.78 g/mol
Exact Mass479.74
IUPAC Name1,2,3,4,5,6,7,8-octachlorophenanthrene-9,10-dione
SMILESO=C1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2-c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIInChI=1S/C14Cl8O2/c15-5-1-2-4(8(18)12(22)10(20)6(2)16)14(24)13(23)3(1)7(17)11(21)9(5)19
InChIKeyXNKDQWXCCJLPLJ-UHFFFAOYSA-N
XLogP7.96
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 ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1,2,3,4,5,6,7,8-octachlorophenanthrene-9,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octachlorophenanthrene-9,10-dione?
The IUPAC name of 1,2,3,4,5,6,7,8-octachlorophenanthrene-9,10-dione (CID 12857329) is 1,2,3,4,5,6,7,8-octachlorophenanthrene-9,10-dione.
What is the SMILES notation for 1,2,3,4,5,6,7,8-octachlorophenanthrene-9,10-dione?
The canonical SMILES for 1,2,3,4,5,6,7,8-octachlorophenanthrene-9,10-dione is O=C1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2-c2c(Cl)c(Cl)c(Cl)c(Cl)c21.
What is the InChIKey of 1,2,3,4,5,6,7,8-octachlorophenanthrene-9,10-dione?
The InChIKey is XNKDQWXCCJLPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14Cl8O2/c15-5-1-2-4(8(18)12(22)10(20)6(2)16)14(24)13(23)3(1)7(17)11(21)9(5)19.
What are the key properties of 1,2,3,4,5,6,7,8-octachlorophenanthrene-9,10-dione?
1,2,3,4,5,6,7,8-octachlorophenanthrene-9,10-dione has a molecular weight of 483.78 g/mol, XLogP of 7.96, 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-octachlorophenanthrene-9,10-dione is sourced from PubChem (CID 12857329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).