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113659-68-0 | 3,9-Perylenedicarboxylic acid, 3,9-bis(4-pentylbicyclo[2.2.2]oct-1-yl) ester
CAS No: 113659-68-0 Catalog No: AG000993 MDL No:
Product Description
Catalog Number:
AG000993
Chemical Name:
3,9-Perylenedicarboxylic acid, 3,9-bis(4-pentylbicyclo[2.2.2]oct-1-yl) ester
CAS Number:
113659-68-0
Molecular Formula:
C48H58O4
Molecular Weight:
698.9717
IUPAC Name:
bis(4-pentyl-1-bicyclo[2.2.2]octanyl) 9b,12c-dihydroperylene-3,9-dicarboxylate
InChI:
InChI=1S/C48H58O4/c1-3-5-7-19-45-21-27-47(28-22-45,29-23-45)51-43(49)39-17-15-37-34-12-10-14-36-40(18-16-38(42(34)36)33-11-9-13-35(39)41(33)37)44(50)52-48-30-24-46(25-31-48,26-32-48)20-8-6-4-2/h9-18,41-42H,3-8,19-32H2,1-2H3
InChI Key:
PNCKIXXKBHRABZ-UHFFFAOYSA-N
SMILES:
CCCCCC12CCC(CC1)(CC2)OC(=O)c1ccc2c3c1cccc3c1c3c2cccc3c(cc1)C(=O)OC12CCC(CC1)(CC2)CCCCC
Properties
Complexity:
1660
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
698.434g/mol
Formal Charge:
0
Heavy Atom Count:
52
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
698.988g/mol
Monoisotopic Mass:
698.434g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
13.3
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