2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-[2-[4-(2-pyridin-1-ium-4-ylethynyl)phenyl]ethynyl]pyridin-1-ium

C26H14Cl2N2O4 — CID 139064749

IUPAC2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-[2-[4-(2-pyridin-1-ium-4-ylethynyl)phenyl]ethynyl]pyridin-1-ium
SMILESC(#Cc1ccc(C#Cc2cc[nH+]cc2)cc1)c1cc[nH+]cc1.O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl
InChIInChI=1S/C20H12N2.C6H2Cl2O4/c1-2-18(6-8-20-11-15-22-16-12-20)4-3-17(1)5-7-19-9-13-21-14-10-19;7-1-3(9)5(11)2(8)6(12)4(1)10/h1-4,9-16H;9,12H
InChIKeyUPGIUFUYBFRDOI-UHFFFAOYSA-N
MW489.31 g/mol
LogP0.87
Rot. Bonds

About 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-[2-[4-(2-pyridin-1-ium-4-ylethynyl)phenyl]ethynyl]pyridin-1-ium

2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-[2-[4-(2-pyridin-1-ium-4-ylethynyl)phenyl]ethynyl]pyridin-1-ium (PubChem CID 139064749) has the molecular formula C26H14Cl2N2O4 and a molecular weight of 489.31 g/mol. Its IUPAC name is 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-[2-[4-(2-pyridin-1-ium-4-ylethynyl)phenyl]ethynyl]pyridin-1-ium.

Molecular Properties

Compound Name2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-[2-[4-(2-pyridin-1-ium-4-ylethynyl)phenyl]ethynyl]pyridin-1-ium
PubChem CID139064749
Molecular FormulaC26H14Cl2N2O4
Molecular Weight489.31 g/mol
Exact Mass488.03
IUPAC Name2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-[2-[4-(2-pyridin-1-ium-4-ylethynyl)phenyl]ethynyl]pyridin-1-ium
SMILESC(#Cc1ccc(C#Cc2cc[nH+]cc2)cc1)c1cc[nH+]cc1.O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl
InChIInChI=1S/C20H12N2.C6H2Cl2O4/c1-2-18(6-8-20-11-15-22-16-12-20)4-3-17(1)5-7-19-9-13-21-14-10-19;7-1-3(9)5(11)2(8)6(12)4(1)10/h1-4,9-16H;9,12H
InChIKeyUPGIUFUYBFRDOI-UHFFFAOYSA-N
XLogP0.87
TPSA108.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.31
LogP ≤ 50.87
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-[2-[4-(2-pyridin-1-ium-4-ylethynyl)phenyl]ethynyl]pyridin-1-ium?
The IUPAC name of 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-[2-[4-(2-pyridin-1-ium-4-ylethynyl)phenyl]ethynyl]pyridin-1-ium (CID 139064749) is 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-[2-[4-(2-pyridin-1-ium-4-ylethynyl)phenyl]ethynyl]pyridin-1-ium.
What is the SMILES notation for 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-[2-[4-(2-pyridin-1-ium-4-ylethynyl)phenyl]ethynyl]pyridin-1-ium?
The canonical SMILES for 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-[2-[4-(2-pyridin-1-ium-4-ylethynyl)phenyl]ethynyl]pyridin-1-ium is C(#Cc1ccc(C#Cc2cc[nH+]cc2)cc1)c1cc[nH+]cc1.O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl.
What is the InChIKey of 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-[2-[4-(2-pyridin-1-ium-4-ylethynyl)phenyl]ethynyl]pyridin-1-ium?
The InChIKey is UPGIUFUYBFRDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2.C6H2Cl2O4/c1-2-18(6-8-20-11-15-22-16-12-20)4-3-17(1)5-7-19-9-13-21-14-10-19;7-1-3(9)5(11)2(8)6(12)4(1)10/h1-4,9-16H;9,12H.
What are the key properties of 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-[2-[4-(2-pyridin-1-ium-4-ylethynyl)phenyl]ethynyl]pyridin-1-ium?
2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-[2-[4-(2-pyridin-1-ium-4-ylethynyl)phenyl]ethynyl]pyridin-1-ium has a molecular weight of 489.31 g/mol, XLogP of 0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-[2-[4-(2-pyridin-1-ium-4-ylethynyl)phenyl]ethynyl]pyridin-1-ium is sourced from PubChem (CID 139064749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).