tris(cyclohexa-2,5-diene-1,4-dione);ethane;methane;molecular iodine;bis(1,4-xylene);ditriiodide;hydroiodide

C51H85I9O6-2 — CID 159704406

IUPACtris(cyclohexa-2,5-diene-1,4-dione);ethane;methane;molecular iodine;bis(1,4-xylene);ditriiodide;hydroiodide
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(C)cc1.Cc1ccc(C)cc1.I.II.I[I-]I.I[I-]I.O=C1C=CC(=O)C=C1.O=C1C=CC(=O)C=C1.O=C1C=CC(=O)C=C1
InChIInChI=1S/2C8H10.3C6H4O2.8C2H6.CH4.2I3.I2.HI/c2*1-7-3-5-8(2)6-4-7;3*7-5-1-2-6(8)4-3-5;8*1-2;;2*1-3-2;1-2;/h2*3-6H,1-2H3;3*1-4H;8*1-2H3;1H4;;;;1H/q;;;;;;;;;;;;;;2*-1;;
InChIKeyQHXIUPZPCUJATM-UHFFFAOYSA-N
MW1936.37 g/mol
LogP14.14
Rot. Bonds

About tris(cyclohexa-2,5-diene-1,4-dione);ethane;methane;molecular iodine;bis(1,4-xylene);ditriiodide;hydroiodide

tris(cyclohexa-2,5-diene-1,4-dione);ethane;methane;molecular iodine;bis(1,4-xylene);ditriiodide;hydroiodide (PubChem CID 159704406) has the molecular formula C51H85I9O6-2 and a molecular weight of 1936.37 g/mol. Its IUPAC name is tris(cyclohexa-2,5-diene-1,4-dione);ethane;methane;molecular iodine;bis(1,4-xylene);ditriiodide;hydroiodide.

Molecular Properties

Compound Nametris(cyclohexa-2,5-diene-1,4-dione);ethane;methane;molecular iodine;bis(1,4-xylene);ditriiodide;hydroiodide
PubChem CID159704406
Molecular FormulaC51H85I9O6-2
Molecular Weight1936.37 g/mol
Exact Mass1935.78
IUPAC Nametris(cyclohexa-2,5-diene-1,4-dione);ethane;methane;molecular iodine;bis(1,4-xylene);ditriiodide;hydroiodide
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(C)cc1.Cc1ccc(C)cc1.I.II.I[I-]I.I[I-]I.O=C1C=CC(=O)C=C1.O=C1C=CC(=O)C=C1.O=C1C=CC(=O)C=C1
InChIInChI=1S/2C8H10.3C6H4O2.8C2H6.CH4.2I3.I2.HI/c2*1-7-3-5-8(2)6-4-7;3*7-5-1-2-6(8)4-3-5;8*1-2;;2*1-3-2;1-2;/h2*3-6H,1-2H3;3*1-4H;8*1-2H3;1H4;;;;1H/q;;;;;;;;;;;;;;2*-1;;
InChIKeyQHXIUPZPCUJATM-UHFFFAOYSA-N
XLogP14.14
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001936.37
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,4-diol;cyclohexa-2,5-diene-1,4-dione;methane;4-methylphenol;molecular oxygen
CID 160621993
cyclohexa-2,5-diene-1,4-dione;ethane
CID 91596056
methane;pentakis(1,4-xylene)
CID 160760083
4-[bis(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one
CID 20709961
2-(4-methylphenoxy)cyclohexa-2,5-diene-1,4-dione
CID 20698055
ethane;methanol;1,4-xylene
CID 171074418
ethane;methane;methanol;molecular iodine;toluene
CID 158656549
cobalt;bis(1,4-xylene)
CID 67859603
platinum;1,4-xylene
CID 173034643
cyclohexa-2,5-diene-1,4-dione;trihydrobromide
CID 172830306
methane;propane;1,4-xylene
CID 143560264
methane;propane;1,4-xylene
CID 160778309

Frequently Asked Questions

What is the IUPAC name of tris(cyclohexa-2,5-diene-1,4-dione);ethane;methane;molecular iodine;bis(1,4-xylene);ditriiodide;hydroiodide?
The IUPAC name of tris(cyclohexa-2,5-diene-1,4-dione);ethane;methane;molecular iodine;bis(1,4-xylene);ditriiodide;hydroiodide (CID 159704406) is tris(cyclohexa-2,5-diene-1,4-dione);ethane;methane;molecular iodine;bis(1,4-xylene);ditriiodide;hydroiodide.
What is the SMILES notation for tris(cyclohexa-2,5-diene-1,4-dione);ethane;methane;molecular iodine;bis(1,4-xylene);ditriiodide;hydroiodide?
The canonical SMILES for tris(cyclohexa-2,5-diene-1,4-dione);ethane;methane;molecular iodine;bis(1,4-xylene);ditriiodide;hydroiodide is C.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(C)cc1.Cc1ccc(C)cc1.I.II.I[I-]I.I[I-]I.O=C1C=CC(=O)C=C1.O=C1C=CC(=O)C=C1.O=C1C=CC(=O)C=C1.
What is the InChIKey of tris(cyclohexa-2,5-diene-1,4-dione);ethane;methane;molecular iodine;bis(1,4-xylene);ditriiodide;hydroiodide?
The InChIKey is QHXIUPZPCUJATM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H10.3C6H4O2.8C2H6.CH4.2I3.I2.HI/c2*1-7-3-5-8(2)6-4-7;3*7-5-1-2-6(8)4-3-5;8*1-2;;2*1-3-2;1-2;/h2*3-6H,1-2H3;3*1-4H;8*1-2H3;1H4;;;;1H/q;;;;;;;;;;;;;;2*-1;;.
What are the key properties of tris(cyclohexa-2,5-diene-1,4-dione);ethane;methane;molecular iodine;bis(1,4-xylene);ditriiodide;hydroiodide?
tris(cyclohexa-2,5-diene-1,4-dione);ethane;methane;molecular iodine;bis(1,4-xylene);ditriiodide;hydroiodide has a molecular weight of 1936.37 g/mol, XLogP of 14.14, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(cyclohexa-2,5-diene-1,4-dione);ethane;methane;molecular iodine;bis(1,4-xylene);ditriiodide;hydroiodide is sourced from PubChem (CID 159704406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).