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2744-50-5 | Diisobutyl perylene-3,9-dicarboxylate
CAS No: 2744-50-5 Catalog No: AG003UEI MDL No:MFCD00191681
Product Description
Catalog Number:
AG003UEI
Chemical Name:
Diisobutyl perylene-3,9-dicarboxylate
CAS Number:
2744-50-5
Molecular Formula:
C30H28O4
Molecular Weight:
452.5409
MDL Number:
MFCD00191681
IUPAC Name:
bis(2-methylpropyl) perylene-3,9-dicarboxylate
InChI:
InChI=1S/C30H28O4/c1-17(2)15-33-29(31)25-13-11-23-20-8-6-10-22-26(30(32)34-16-18(3)4)14-12-24(28(20)22)19-7-5-9-21(25)27(19)23/h5-14,17-18H,15-16H2,1-4H3
InChI Key:
YLNJGHNUXCVDIX-UHFFFAOYSA-N
SMILES:
CC(COC(=O)c1ccc2c3c1cccc3c1c3c2cccc3c(cc1)C(=O)OCC(C)C)C
EC Number:
220-379-8
Properties
Complexity:
682
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
452.199g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
452.55g/mol
Monoisotopic Mass:
452.199g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.1
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