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SUMANENE

CAT: 0931-T202139-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T202139-02Size:50 mg
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CAS Number
151253-59-7
Bioactivity
SUMANENE is a pure buckybowl, characterized as a polycyclic aromatic hydrocarbon with three-fold symmetry. Its structure comprises three phenyl rings, which encase three benzyl positions within the triphenylene framework.
Smiles
C=1C=C2C=3C=4C1CC5=CC=C6C(C54)=C7C(=CC=C(C37)C2)C6
Molecular Formula
C21H12
Molecular Weight
264.32
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4,7-Dihydro-1H-tricyclopenta(def,jkl,pqr)triphenylene

structure in first source

CAS Number151253-59-7
PubChem CID11173107
IUPAC Nameheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaene
Molecular FormulaC21H12
Molecular Weight264.3
XLogP4.9
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Heavy Atom Count21
Formal Charge0
Complexity381
SMILES
C1C2=C3C4=C(CC5=C4C6=C(CC7=C6C3=C1C=C7)C=C5)C=C2
InChI
InChI=1S/C21H12/c1-2-11-8-13-5-6-15-9-14-4-3-12-7-10(1)16-17(11)19(13)21(15)20(14)18(12)16/h1-6H,7-9H2
InChIKey
WOYKPMSXBVTRKZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4,7-Dihydro-1H-tricyclopenta(def,jkl,pqr)triphenylene
CAS: 151253-59-7
CID: 11173107
Formula: C21H12
MW: 264.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight264.3
XLogP34.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Exact Mass264.093900383
Monoisotopic Mass264.093900383
Topological Polar Surface Area0 Ų
Heavy Atom Count21
Formal Charge0
Complexity381
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TRC-S790600-25MGSumanene

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