NAVIGATION


Violanthrone-79

Catalog Number
ACM85652502
CAS Number
85652-50-2
Product Name
Violanthrone-79
Structure
Category
Other Materials
IUPAC Name
30,34-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 Weight
712.9g/mol
Molecular Formula
C50H48O4
Canonical 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
InChI Key
LLPQZABTDLOYAL-UHFFFAOYSA-N
Melting Point
193-196°C(lit.)
Complexity
1180
Covalently-Bonded Unit Count
1
Exact Mass
712.35526g/mol
Formal Charge
0
Heavy Atom Count
54
Monoisotopic Mass
712.35526g/mol
Rotatable Bond Count
16
XLogP3
14.8
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