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Violanthrone 79

CAT: 0127-OR98322-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR98322-01Size:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
85652-50-2
Synonyms
16,17-Dioctyloxyviolanthrone
MDL Number
MFCD00491570
Purity
95%
Smiles
CCCCCCCCOC1=CC2=C3C(=CC=C4C5=C6C7=C(C=C5)C(=O)C5=CC=CC=C5C7=CC(OCCCCCCCC)=C6C1=C34)C(=O)C1=C2C=CC=C1

Chemical Information

16,17-Bis(octyloxy)anthra(9,1,2-cde)benzo(rst)pentaphene-5,10-dione
CAS Number85652-50-2
PubChem CID16217791
IUPAC Name30,34-dioctoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione
Molecular FormulaC50H48O4
Molecular Weight712.9
XLogP14.8
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count16
Heavy Atom Count54
Formal Charge0
Complexity1180
SMILES
CCCCCCCCOC1=C2C3=C(C=CC4=C3C(=C1)C5=CC=CC=C5C4=O)C6=C7C2=C(C=C8C7=C(C=C6)C(=O)C9=CC=CC=C98)OCCCCCCCC
InChI
InChI=1S/C50H48O4/c1-3-5-7-9-11-17-27-53-41-29-39-31-19-13-15-21-35(31)49(51)37-25-23-33-34-24-26-38-44-40(32-20-14-16-22-36(32)50(38)52)30-42(54-28-18-12-10-8-6-4-2)48(46(34)44)47(41)45(33)43(37)39/h13-16,19-26,29-30H,3-12,17-18,27-28H2,1-2H3
InChIKey
LLPQZABTDLOYAL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 16,17-Bis(octyloxy)anthra(9,1,2-cde)benzo(rst)pentaphene-5,10-dione
CAS: 85652-50-2
CID: 16217791
Formula: C50H48O4
MW: 712.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight712.9
XLogP314.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count16
Exact Mass712.35526001
Monoisotopic Mass712.35526001
Topological Polar Surface Area52.6 Ų
Heavy Atom Count54
Formal Charge0
Complexity1180
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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