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100443-95-6 | 3,9-Perylenedicarboxylic acid, 4,10-dicyano-, 3,9-bis(2-methylpropyl) ester
CAS No: 100443-95-6 Catalog No: AG00020G MDL No:
Product Description
Catalog Number:
AG00020G
Chemical Name:
3,9-Perylenedicarboxylic acid, 4,10-dicyano-, 3,9-bis(2-methylpropyl) ester
CAS Number:
100443-95-6
Molecular Formula:
C32H26N2O4
Molecular Weight:
502.5598
IUPAC Name:
bis(2-methylpropyl) 4,10-dicyanoperylene-3,9-dicarboxylate
InChI:
InChI=1S/C32H26N2O4/c1-17(2)15-37-31(35)25-11-9-23-22-8-6-20(14-34)28-26(32(36)38-16-18(3)4)12-10-24(30(22)28)21-7-5-19(13-33)27(25)29(21)23/h5-12,17-18H,15-16H2,1-4H3
InChI Key:
AYQRFGNDSMYZEG-UHFFFAOYSA-N
SMILES:
N#Cc1ccc2c3c1c(ccc3c1c3c2ccc(c3c(cc1)C#N)C(=O)OCC(C)C)C(=O)OCC(C)C
Properties
Complexity:
923
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
502.189g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
502.57g/mol
Monoisotopic Mass:
502.189g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.6
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