N,N'-Di-n-octyl-3,4,9,10-perylenetetracarboxylic Diimide - ≥95% , CAS No.78151-58-3

CAS: 78151-58-3 Cat. No.: N159800 Molecular Weight: 614.79 EC Number: 693-748-8

GRADE & PURITY ≥95%

Synonyms

PTCDI-C8 | MFCD08276854 | 7,18-dioctyl-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 | N,N'-Di-n-octyl-3,4,9,10-perylenetetracarboxylic Diimide | Alex002 | DTXSID80443916 | S

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

PTCDI-C8 | MFCD08276854 | 7, 18-dioctyl-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 | N, N'-Di-n-octyl-3, 4, 9, 10-perylenetetracarboxylic Diimide | Alex002 | DTXSID80443916 | S

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488196792
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196792
• 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
• IUPAC Name: 7,18-dioctyl-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: YFGMQDNQVFJKTR-UHFFFAOYSA-N
• 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
• Isomeric 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
• Molecular Weight: 614.79
• Reaxy-Rn: 5684940
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5684940&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 Pyridinones Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthracene - Phenanthrene - Isoquinolone - Isoquinoline - Pyridinone - Pyridine - Heteroaromatic compound - Lactam - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 614.800 g/mol
• XLogP3: 10.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 14
• Exact Mass: 614.314 Da
• Monoisotopic Mass: 614.314 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 996.000
• 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

References

1. Jianhui Zeng, Ting Liang, Jingjing Zhang, Daoqing Liu, Shiang Li, Xinhui Lu, Meng Han, Yimin Yao, Jian-Bin Xu, Rong Sun, Liejun Li.  (2023)  Correlating Young's Modulus with High Thermal Conductivity in Organic Conjugated Small Molecules.  Small,      [PMID:38102097] [10.1002/smll.202309338]