phenazine;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione

C18H8Cl4N2O2 — CID 167655719

IUPACphenazine;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl.c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/C12H8N2.C6Cl4O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;7-1-2(8)6(12)4(10)3(9)5(1)11/h1-8H;
InChIKeyRFOLTIMGDDHMBF-UHFFFAOYSA-N
MW426.09 g/mol
LogP5.30
Rot. Bonds

About phenazine;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione

phenazine;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione (PubChem CID 167655719) has the molecular formula C18H8Cl4N2O2 and a molecular weight of 426.09 g/mol. Its IUPAC name is phenazine;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Namephenazine;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
PubChem CID167655719
Molecular FormulaC18H8Cl4N2O2
Molecular Weight426.09 g/mol
Exact Mass423.93
IUPAC Namephenazine;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl.c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/C12H8N2.C6Cl4O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;7-1-2(8)6(12)4(10)3(9)5(1)11/h1-8H;
InChIKeyRFOLTIMGDDHMBF-UHFFFAOYSA-N
XLogP5.30
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.09
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenazine;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione?
The IUPAC name of phenazine;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione (CID 167655719) is phenazine;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for phenazine;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for phenazine;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione is O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl.c1ccc2nc3ccccc3nc2c1.
What is the InChIKey of phenazine;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione?
The InChIKey is RFOLTIMGDDHMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2.C6Cl4O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;7-1-2(8)6(12)4(10)3(9)5(1)11/h1-8H;.
What are the key properties of phenazine;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione?
phenazine;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione has a molecular weight of 426.09 g/mol, XLogP of 5.30, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenazine;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 167655719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).