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N,N'-Bis(2-ethylhexyloxy)-1,7-dibromo-3,4,9,10-perylene diimide , CAS No.851786-15-7
Basic Description
Synonyms
851786-15-7 | 5,12-Dibromo-2,9-bis(2-ethylhexyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone | MFCD27923071 | 11,22-dibromo-7,18-bis(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23)
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenanthrenes and derivatives
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Phenanthrenes and derivatives
Alternative Parents
Anthracenes Isoquinolones and derivatives Pyridinones Aryl bromides Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Anthracene - Phenanthrene - Isoquinolone - Isoquinoline - Pyridinone - Aryl bromide - Aryl halide - Pyridine - Heteroaromatic compound - Lactam - Azacycle - Organoheterocyclic compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
11,22-dibromo-7,18-bis(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
INCHI
InChI=1S/C40H40Br2N2O4/c1-5-9-11-21(7-3)19-43-37(45)25-15-13-23-34-30(42)18-28-32-26(38(46)44(40(28)48)20-22(8-4)12-10-6-2)16-14-24(36(32)34)33-29(41)17-27(39(43)47)31(25)35(23)33/h13-18,21-22H,5-12,19-20H2,1-4H3
InChIKey
YGQFUAOYYKZQKI-UHFFFAOYSA-N
Smiles
CCCCC(CC)CN1C(=O)C2=C3C(=CC(=C4C3=C(C=C2)C5=C(C=C6C7=C(C=CC4=C57)C(=O)N(C6=O)CC(CC)CCCC)Br)Br)C1=O
Isomeric SMILES
CCCCC(CC)CN1C(=O)C2=C3C(=CC(=C4C3=C(C=C2)C5=C(C=C6C7=C(C=CC4=C57)C(=O)N(C6=O)CC(CC)CCCC)Br)Br)C1=O
Reaxy-Rn
11071989
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11071989&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
772.600 g/mol
XLogP3
11.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
12
Exact Mass
772.133 Da
Monoisotopic Mass
770.135 Da
Topological Polar Surface Area
74.800 Ų
Heavy Atom Count
48
Formal Charge
0
Complexity
1170.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
2
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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