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Cubane

Athanor · official

C8H8 · 104.15 g/mol

RingsPolyhedral
Open in Athanor
The structure of Cubane
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
cubane
Synonyms
Cuban, QUADRIPRISMANE, UNII-Z5HM0Q7DK1
+ 23 more

Z5HM0Q7DK1, (4)PRISMANE, CUBANE [MI], Pentacyclo[4.2.0.02,5.03,8.04,7]octane, CHEBI:33014, DTXSID50182062, pentacyclo[4.2.0.0(2,5).0(3,8).0(4,7)]octane, PENTACYCLO(4.2.0.02,5.03,8.04,7)OCTANE, pentacyclo[4.2.0.0~2,5~.0~3,8~.0~4,7~]octane, pentacyclo(4.2.0.0(2,5).0(3,8).0(4,7))octane, pentacyclo(4.2.0.0~2,5~.0~3,8~.0~4,7~)octane, RefChem:128694, DTXCID60104553, InChI=1/C8H8/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-8, SCHEMBL141315, SCHEMBL4267337, SCHEMBL15062585, SCHEMBL30456113, MFCD09867252, AKOS024436889, SY460875, Q413624, pentacyclo-[4.2.0.0(2,5).0(3,8)-.0,(4,7)]octane, (cubane)

Molecular formula
C8H8
Empirical formula
CH
Molecular weight
104.15 g/mol
Exact mass
104.06260
CAS number
277-10-1
PubChem CID
136090
Canonical SMILES
C12C3C4C1C5C2C3C45
Isomeric SMILES
C12C3C4C1C5C2C3C45
InChI
InChI=1S/C8H8/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-8H
InChIKey
TXWRERCHRDBNLG-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
8
Rings
6
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
1
H-bond donors
0
H-bond acceptors
0
Rotatable bonds
0
TPSA (Ų)
0
Formal charge
0
XLogP3
1.2 PubChem
Complexity
110 PubChem
Stereocenters
0 defined, 8 undefinedCIP: C1: undefined · C2: undefined · C3: undefined · C4: undefined · C5: undefined · C6: undefined · C7: undefined · C8: undefined
Double-bond geometry
None specified
Point group
Oh of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C92.26%
  • H7.74%

Isotope pattern

100%104.0638.7%105.066106.069

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
0.98 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-1.11 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.17 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 104.15
  • log P ≤ 5 (Crippen): 0.98
  • H-bond donors ≤ 5: 0
  • H-bond acceptors ≤ 10: 0

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: CymitQuimica, BenchChem, EvitaChem.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  2. [2]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  3. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  4. ·Literature on PubChem

Data last updated 2026-10-14.