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95689-92-2 | Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone,2,9-ditridecyl-
CAS No: 95689-92-2 Catalog No: AG00IJCJ MDL No:MFCD00134587
Product Description
Catalog Number:
AG00IJCJ
Chemical Name:
Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone,2,9-ditridecyl-
CAS Number:
95689-92-2
Molecular Formula:
C50H66N2O6
Molecular Weight:
791.0688
MDL Number:
MFCD00134587
IUPAC Name:
7,18-di(tridecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
InChI:
InChI=1S/C50H62N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-33-51-47(53)39-29-25-35-37-27-31-41-46-42(32-28-38(44(37)46)36-26-30-40(48(51)54)45(39)43(35)36)50(56)52(49(41)55)34-24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24,33-34H2,1-2H3
InChI Key:
XCAZCFDCJHGAIT-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCN=C(c1ccc2c3c1c(ccc3c1c3c2ccc(c3c(cc1)C(=O)O)C(=O)O)C(=NCCCCCCCCCCCCC)O)O
EC Number:
619-157-7
Properties
Complexity:
1150
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
754.471g/mol
Formal Charge:
0
Heavy Atom Count:
56
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
755.056g/mol
Monoisotopic Mass:
754.471g/mol
Rotatable Bond Count:
24
Topological Polar Surface Area:
74.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
16
Literature
| Title | Journal |
|---|---|
| The importance of p-n junction interfaces for efficient small molecule-based organic solar cells. | Physical chemistry chemical physics : PCCP 20120421 |
| Tailored one- and two-dimensional self-assembly of a perylene diimide derivative in organic solvents. | The journal of physical chemistry. B 20110818 |
| Nanoimprinted semiconducting polymer films with 50 nm features and their application to organic heterojunction solar cells. | Nanotechnology 20081022 |
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