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CAS Number: 78151-58-3
2,9-dioctylanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone

Structure

 2,9-dioctylanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone
Name: 2,9-dioctylanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone
Synonyms:
General Information
Product Number: 78151583

CAS Registry Number 78151-58-3
Name:
Anthra[2,?1,?9-?def:6,?5,?10-?d'e'f']?diisoquinoline-?1,?3,?8,?10(2H,?9H)?-?tetrone, 2,?9-?dioctyl-
N,N'-Dioctyl-3,4,9,10-perylenedicarboximide
N,N'-Dioctyl-3,4,9,10-perylenetetracarboxylic diimide
PTCD 1C8
PTCDI-C 8

 

Chemical Formula: C40H42N2O4
Exact Mass: 614.31
Molecular Weight: 614.77
m/z: 614.31 (100.0%), 615.32 (43.9%), 616.32 (10.2%), 617.32 (1.7%)

 

InChI:InChI=1S/C40H42N2O4/c1-3-5-7-9-11-13-23-41-37(43)29-19-15-25-27-17-21-31-36-32(40(46)42(39(31)45)24-14-12-10-8-6-4-2)22-18-28(34(27)36)26-16-20-30(38(41)44)35(29)33(25)26/h15-22H,3-14,23-24H2,1-2H3

InChI Key:YFGMQDNQVFJKTR-UHFFFAOYSA-N

Canonical SMILES:CCCCCCCCN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)N(C7=O)CCCCCCCC)C1=O

Specification

98%
References
  1. (4) O'Brien, Daniel B.; Journal of Chemical Physics 2015, V142(2), P024703/1-024703/15 CAPLUS
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