cyclohexa-2,5-diene-1,4-dione;bis(2,5-dichloro-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile);4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;1,4-dioxonaphthalene-2,3-dicarbonitrile;2,3,5,6-tetrabromocyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione

C64H10Br4Cl8N12O16 — CID 157111365

IUPACcyclohexa-2,5-diene-1,4-dione;bis(2,5-dichloro-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile);4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;1,4-dioxonaphthalene-2,3-dicarbonitrile;2,3,5,6-tetrabromocyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
SMILESN#CC1=C(C#N)C(=O)C=CC1=O.N#CC1=C(C#N)C(=O)c2ccccc2C1=O.O=C1C(Br)=C(Br)C(=O)C(Br)=C1Br.O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl.O=C1C=CC(=O)C=C1.[C-]#[N+]C1=C(Cl)C(=O)C(C#N)=C(Cl)C1=O.[C-]#[N+]C1=C(Cl)C(=O)C(C#N)=C(Cl)C1=O.[C-]#[N+]C1=C([N+]#[C-])C(=O)C(C#N)=C(C#N)C1=O
InChIInChI=1S/C12H4N2O2.C10N4O2.2C8Cl2N2O2.C8H2N2O2.C6Br4O2.C6Cl4O2.C6H4O2/c13-5-9-10(6-14)12(16)8-4-2-1-3-7(8)11(9)15;1-13-7-8(14-2)10(16)6(4-12)5(3-11)9(7)15;2*1-12-6-5(10)7(13)3(2-11)4(9)8(6)14;9-3-5-6(4-10)8(12)2-1-7(5)11;2*7-1-2(8)6(12)4(10)3(9)5(1)11;7-5-1-2-6(8)4-3-5/h1-4H;;;;1-2H;;;1-4H
InChIKeyAGWUCTWUGGWOAQ-UHFFFAOYSA-N
MW1806.09 g/mol
LogP10.94
Rot. Bonds

About cyclohexa-2,5-diene-1,4-dione;bis(2,5-dichloro-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile);4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;1,4-dioxonaphthalene-2,3-dicarbonitrile;2,3,5,6-tetrabromocyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione

cyclohexa-2,5-diene-1,4-dione;bis(2,5-dichloro-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile);4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;1,4-dioxonaphthalene-2,3-dicarbonitrile;2,3,5,6-tetrabromocyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione (PubChem CID 157111365) has the molecular formula C64H10Br4Cl8N12O16 and a molecular weight of 1806.09 g/mol. Its IUPAC name is cyclohexa-2,5-diene-1,4-dione;bis(2,5-dichloro-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile);4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;1,4-dioxonaphthalene-2,3-dicarbonitrile;2,3,5,6-tetrabromocyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Namecyclohexa-2,5-diene-1,4-dione;bis(2,5-dichloro-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile);4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;1,4-dioxonaphthalene-2,3-dicarbonitrile;2,3,5,6-tetrabromocyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
PubChem CID157111365
Molecular FormulaC64H10Br4Cl8N12O16
Molecular Weight1806.09 g/mol
Exact Mass1797.46
IUPAC Namecyclohexa-2,5-diene-1,4-dione;bis(2,5-dichloro-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile);4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;1,4-dioxonaphthalene-2,3-dicarbonitrile;2,3,5,6-tetrabromocyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
SMILESN#CC1=C(C#N)C(=O)C=CC1=O.N#CC1=C(C#N)C(=O)c2ccccc2C1=O.O=C1C(Br)=C(Br)C(=O)C(Br)=C1Br.O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl.O=C1C=CC(=O)C=C1.[C-]#[N+]C1=C(Cl)C(=O)C(C#N)=C(Cl)C1=O.[C-]#[N+]C1=C(Cl)C(=O)C(C#N)=C(Cl)C1=O.[C-]#[N+]C1=C([N+]#[C-])C(=O)C(C#N)=C(C#N)C1=O
InChIInChI=1S/C12H4N2O2.C10N4O2.2C8Cl2N2O2.C8H2N2O2.C6Br4O2.C6Cl4O2.C6H4O2/c13-5-9-10(6-14)12(16)8-4-2-1-3-7(8)11(9)15;1-13-7-8(14-2)10(16)6(4-12)5(3-11)9(7)15;2*1-12-6-5(10)7(13)3(2-11)4(9)8(6)14;9-3-5-6(4-10)8(12)2-1-7(5)11;2*7-1-2(8)6(12)4(10)3(9)5(1)11;7-5-1-2-6(8)4-3-5/h1-4H;;;;1-2H;;;1-4H
InChIKeyAGWUCTWUGGWOAQ-UHFFFAOYSA-N
XLogP10.94
TPSA480.88 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001806.09
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze cyclohexa-2,5-diene-1,4-dione;bis(2,5-dichloro-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile);4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;1,4-dioxonaphthalene-2,3-dicarbonitrile;2,3,5,6-tetrabromocyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,5-diene-1,4-dione;bis(2,5-dichloro-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile);4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;1,4-dioxonaphthalene-2,3-dicarbonitrile;2,3,5,6-tetrabromocyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione?
The IUPAC name of cyclohexa-2,5-diene-1,4-dione;bis(2,5-dichloro-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile);4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;1,4-dioxonaphthalene-2,3-dicarbonitrile;2,3,5,6-tetrabromocyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione (CID 157111365) is cyclohexa-2,5-diene-1,4-dione;bis(2,5-dichloro-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile);4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;1,4-dioxonaphthalene-2,3-dicarbonitrile;2,3,5,6-tetrabromocyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for cyclohexa-2,5-diene-1,4-dione;bis(2,5-dichloro-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile);4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;1,4-dioxonaphthalene-2,3-dicarbonitrile;2,3,5,6-tetrabromocyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for cyclohexa-2,5-diene-1,4-dione;bis(2,5-dichloro-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile);4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;1,4-dioxonaphthalene-2,3-dicarbonitrile;2,3,5,6-tetrabromocyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione is N#CC1=C(C#N)C(=O)C=CC1=O.N#CC1=C(C#N)C(=O)c2ccccc2C1=O.O=C1C(Br)=C(Br)C(=O)C(Br)=C1Br.O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl.O=C1C=CC(=O)C=C1.[C-]#[N+]C1=C(Cl)C(=O)C(C#N)=C(Cl)C1=O.[C-]#[N+]C1=C(Cl)C(=O)C(C#N)=C(Cl)C1=O.[C-]#[N+]C1=C([N+]#[C-])C(=O)C(C#N)=C(C#N)C1=O.
What is the InChIKey of cyclohexa-2,5-diene-1,4-dione;bis(2,5-dichloro-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile);4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;1,4-dioxonaphthalene-2,3-dicarbonitrile;2,3,5,6-tetrabromocyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione?
The InChIKey is AGWUCTWUGGWOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4N2O2.C10N4O2.2C8Cl2N2O2.C8H2N2O2.C6Br4O2.C6Cl4O2.C6H4O2/c13-5-9-10(6-14)12(16)8-4-2-1-3-7(8)11(9)15;1-13-7-8(14-2)10(16)6(4-12)5(3-11)9(7)15;2*1-12-6-5(10)7(13)3(2-11)4(9)8(6)14;9-3-5-6(4-10)8(12)2-1-7(5)11;2*7-1-2(8)6(12)4(10)3(9)5(1)11;7-5-1-2-6(8)4-3-5/h1-4H;;;;1-2H;;;1-4H.
What are the key properties of cyclohexa-2,5-diene-1,4-dione;bis(2,5-dichloro-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile);4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;1,4-dioxonaphthalene-2,3-dicarbonitrile;2,3,5,6-tetrabromocyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione?
cyclohexa-2,5-diene-1,4-dione;bis(2,5-dichloro-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile);4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;1,4-dioxonaphthalene-2,3-dicarbonitrile;2,3,5,6-tetrabromocyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione has a molecular weight of 1806.09 g/mol, XLogP of 10.94, 0 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-diene-1,4-dione;bis(2,5-dichloro-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile);4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile;1,4-dioxonaphthalene-2,3-dicarbonitrile;2,3,5,6-tetrabromocyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 157111365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).