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Isoviolanthrone

CAT: 0926-FI62419-02Size: 50 gDry Ice: NoHazardous: No
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CAT#:0926-FI62419-02Size:50 g
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CAS Number
128-64-3
Synonyms
Isodibenzanthrone
MDL Number
MFCD00021274
Smiles
C1=CC=C2C (=C1) C3=C4C (=CC=C5C4=C (C=C3) C6=CC=C7C8=C (C=CC5=C68) C9=CC=CC=C9C7=O) C2=O
Molecular Formula
C34H16O2
Molecular Weight
456.49 g/mol
Controlled
No

Chemical Information

Isoviolanthrone
CAS Number128-64-3
PubChem CID67189
IUPAC Namenonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),21,23,25,28,33-hexadecaene-12,27-dione
Molecular FormulaC34H16O2
Molecular Weight456.5
XLogP8
Topological Polar Surface Area34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count36
Formal Charge0
Complexity877
SMILES
C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C6=CC=C7C8=C(C=CC5=C68)C9=CC=CC=C9C7=O)C2=O
InChI
InChI=1S/C34H16O2/c35-33-25-7-3-1-5-17(25)19-9-11-21-24-14-16-28-32-20(18-6-2-4-8-26(18)34(28)36)10-12-22(30(24)32)23-13-15-27(33)31(19)29(21)23/h1-16H
InChIKey
BSIHWSXXPBAGTC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isoviolanthrone
CAS: 128-64-3
CID: 67189
Formula: C34H16O2
MW: 456.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.5
XLogP38
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass456.115029749
Monoisotopic Mass456.115029749
Topological Polar Surface Area34.1 Ų
Heavy Atom Count36
Formal Charge0
Complexity877
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

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