N,N'-Bis(3,5-dimethylphenyl)-3,4,9,10-perylenetetracarboxylic Diimide - ≥95%(N) , CAS No.4948-15-6

CAS: 4948-15-6 Cat. No.: N159796 Molecular Weight: 598.66 EC Number: 225-590-9

GRADE & PURITY ≥95%(N)

Synonyms

Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone,2,9-bis(3,5-dimethylphenyl)- | N,N'-Bis(3,5-dimethylphenyl)-3,4,9,10-perylenetetracarboxylic Diimide | 2,9-Bis(3,5-dimethylphenyl)anthra(2,1,9-def:6,5,10-d',e',f')diisoquinoline-1,3,8,1

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Anthra[2, 1, 9-def:6, 5, 10-d'e'f']diisoquinoline-1, 3, 8, 10(2H, 9H)-tetrone, 2, 9-bis(3, 5-dimethylphenyl)- | N, N'-Bis(3, 5-dimethylphenyl)-3, 4, 9, 10-perylenetetracarboxylic Diimide | 2, 9-Bis(3, 5-dimethylphenyl)anthra(2, 1, 9-def:6, 5, 10-d', e', f')diisoquinoline-1, 3, 8, 1

Specifications & Purity

≥95%(N)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(N)

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(=C1)N2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C6=C7C5=CC=C8C7=C(C=C6)C(=O)N(C8=O)C9=CC(=CC(=C9)C)C)C2=O)C
• IUPAC Name: 7,18-bis(3,5-dimethylphenyl)-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
• InChIKey: FDXVHZCFTCIKDD-UHFFFAOYSA-N
• INCHI: 1S/C40H26N2O4/c1-19-13-20(2)16-23(15-19)41-37(43)29-9-5-25-27-7-11-31-36-32(40(46)42(39(31)45)24-17-21(3)14-22(4)18-24)12-8-28(34(27)36)26-6-10-30(38(41)44)35(29)33(25)26/h5-18H,1-4H3
• Isomeric SMILES: CC1=CC(=CC(=C1)N2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C6=C7C5=CC=C8C7=C(C=C6)C(=O)N(C8=O)C9=CC(=CC(=C9)C)C)C2=O)C
• Molecular Weight: 598.66
• Reaxy-Rn: 736764
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=736764&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenanthrenes and derivatives

• 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 m-Xylenes Pyridinones Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthracene - Phenanthrene - Isoquinolone - Isoquinoline - M-xylene - Xylene - Pyridinone - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Lactam - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Light Sensitive
• Molecular Weight: 598.600 g/mol
• XLogP3: 8.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 598.189 Da
• Monoisotopic Mass: 598.189 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 1130.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1