bis(mercury(1+));1,3,4,6-tetrahexylcyclohexa-1,2,4,5-tetraene;bis(2,2,2-trifluoroacetate)

C34H52F6Hg2O4 — CID 100945968

IUPACbis(mercury(1+));1,3,4,6-tetrahexylcyclohexa-1,2,4,5-tetraene;bis(2,2,2-trifluoroacetate)
SMILESCCCCCCC1=C=C(CCCCCC)C(CCCCCC)=C=C1CCCCCC.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Hg+].[Hg+]
InChIInChI=1S/C30H52.2C2HF3O2.2Hg/c1-5-9-13-17-21-27-25-29(23-19-15-11-7-3)30(24-20-16-12-8-4)26-28(27)22-18-14-10-6-2;2*3-2(4,5)1(6)7;;/h5-24H2,1-4H3;2*(H,6,7);;/q;;;2*+1/p-2
InChIKeyVSZBHEPKZHDTSD-UHFFFAOYSA-L
MW1039.95 g/mol
LogP9.38
Rot. Bonds20

About bis(mercury(1+));1,3,4,6-tetrahexylcyclohexa-1,2,4,5-tetraene;bis(2,2,2-trifluoroacetate)

bis(mercury(1+));1,3,4,6-tetrahexylcyclohexa-1,2,4,5-tetraene;bis(2,2,2-trifluoroacetate) (PubChem CID 100945968) has the molecular formula C34H52F6Hg2O4 and a molecular weight of 1039.95 g/mol. Its IUPAC name is bis(mercury(1+));1,3,4,6-tetrahexylcyclohexa-1,2,4,5-tetraene;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namebis(mercury(1+));1,3,4,6-tetrahexylcyclohexa-1,2,4,5-tetraene;bis(2,2,2-trifluoroacetate)
PubChem CID100945968
Molecular FormulaC34H52F6Hg2O4
Molecular Weight1039.95 g/mol
Exact Mass1042.32
IUPAC Namebis(mercury(1+));1,3,4,6-tetrahexylcyclohexa-1,2,4,5-tetraene;bis(2,2,2-trifluoroacetate)
SMILESCCCCCCC1=C=C(CCCCCC)C(CCCCCC)=C=C1CCCCCC.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Hg+].[Hg+]
InChIInChI=1S/C30H52.2C2HF3O2.2Hg/c1-5-9-13-17-21-27-25-29(23-19-15-11-7-3)30(24-20-16-12-8-4)26-28(27)22-18-14-10-6-2;2*3-2(4,5)1(6)7;;/h5-24H2,1-4H3;2*(H,6,7);;/q;;;2*+1/p-2
InChIKeyVSZBHEPKZHDTSD-UHFFFAOYSA-L
XLogP9.38
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.95
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

bis(4-hexylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172836354
tetrabutylphosphanium;2,2,2-trifluoroacetate
CID 87558348
2,2-difluoro-2-nonoxyacetate
CID 164747328
3-hexyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
CID 154703522
[(2S)-1-docosoxy-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate
CID 86655002
dodecyl benzoate;nickel(2+);bis(2,2,2-trifluoroacetate)
CID 161352792
calcium 2,2-didodecylpropanedioate
CID 153423845
2-(5-dodecyltetrazol-2-yl)-2-methylpropanoate
CID 21469547
2,2,2-trifluoroacetate acetate
CID 19379527
diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate
CID 172843882
decyl(dimethyl)azanium;2,2-dimethylpropanoate
CID 87523639
tris(2,2-dihexyloctanoate);neodymium(3+)
CID 159599311

Frequently Asked Questions

What is the IUPAC name of bis(mercury(1+));1,3,4,6-tetrahexylcyclohexa-1,2,4,5-tetraene;bis(2,2,2-trifluoroacetate)?
The IUPAC name of bis(mercury(1+));1,3,4,6-tetrahexylcyclohexa-1,2,4,5-tetraene;bis(2,2,2-trifluoroacetate) (CID 100945968) is bis(mercury(1+));1,3,4,6-tetrahexylcyclohexa-1,2,4,5-tetraene;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for bis(mercury(1+));1,3,4,6-tetrahexylcyclohexa-1,2,4,5-tetraene;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for bis(mercury(1+));1,3,4,6-tetrahexylcyclohexa-1,2,4,5-tetraene;bis(2,2,2-trifluoroacetate) is CCCCCCC1=C=C(CCCCCC)C(CCCCCC)=C=C1CCCCCC.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Hg+].[Hg+].
What is the InChIKey of bis(mercury(1+));1,3,4,6-tetrahexylcyclohexa-1,2,4,5-tetraene;bis(2,2,2-trifluoroacetate)?
The InChIKey is VSZBHEPKZHDTSD-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H52.2C2HF3O2.2Hg/c1-5-9-13-17-21-27-25-29(23-19-15-11-7-3)30(24-20-16-12-8-4)26-28(27)22-18-14-10-6-2;2*3-2(4,5)1(6)7;;/h5-24H2,1-4H3;2*(H,6,7);;/q;;;2*+1/p-2.
What are the key properties of bis(mercury(1+));1,3,4,6-tetrahexylcyclohexa-1,2,4,5-tetraene;bis(2,2,2-trifluoroacetate)?
bis(mercury(1+));1,3,4,6-tetrahexylcyclohexa-1,2,4,5-tetraene;bis(2,2,2-trifluoroacetate) has a molecular weight of 1039.95 g/mol, XLogP of 9.38, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(mercury(1+));1,3,4,6-tetrahexylcyclohexa-1,2,4,5-tetraene;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 100945968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).