2,7-Dihexylbenzo[lmn ][3,8]phenanthroline-1,3,6,8(2H ,7H)-tetraone - sublimed grade, ≥99% , CAS No.23536-15-4

CAS: 23536-15-4 Cat. No.: D290278 Molecular Weight: 434.53 EC Number: 803-634-3

GRADE & PURITY Sublimed grade, ≥99%

Synonyms

23536-15-4|NDI-C6|2,7-Dihexylbenzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone|2,7-Dihexylbenzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone|6,13-dihexyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone|

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

Synonyms

23536-15-4 | NDI-C6 | 2, 7-Dihexylbenzo[lmn][3, 8]phenanthroline-1, 3, 6, 8(2H, 7H)-tetraone | 2, 7-Dihexylbenzo[lmn][3, 8]phenanthroline-1, 3, 6, 8(2H, 7H)-tetrone | 6, 13-dihexyl-6, 13-diazatetracyclo[6.6.2.04, 16.011, 15]hexadeca-1(15), 2, 4(16), 8, 10-pentaene-5, 7, 12, 14-tetrone |

Specifications & Purity

sublimed grade, ≥99%

Storage

Desiccated, Room temperature

Shipped In

Normal

Grade

Sublimed grade

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCCCCCN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C(=O)N(C4=O)CCCCCC)C1=O
• IUPAC Name: 6,13-dihexyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
• InChIKey: QGDZMDFMUJURJD-UHFFFAOYSA-N
• INCHI: 1S/C26H30N2O4/c1-3-5-7-9-15-27-23(29)17-11-13-19-22-20(14-12-18(21(17)22)24(27)30)26(32)28(25(19)31)16-10-8-6-4-2/h11-14H,3-10,15-16H2,1-2H3
• Isomeric SMILES: CCCCCCN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C(=O)N(C4=O)CCCCCC)C1=O
• Molecular Weight: 434.53
• Reaxy-Rn: 716883
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=716883&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Bipyridines and oligopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Bipyridines and oligopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Bipyridines and oligopyridines
• Alternative Parents: Isoquinolones and derivatives Naphthalenes Pyridinones Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Bipyridine - Isoquinolone - Isoquinoline - Naphthalene - Pyridinone - Benzenoid - Heteroaromatic compound - Lactam - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
• 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

• Melt Point(°C): 205-210 °C
• Molecular Weight: 434.500 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 434.221 Da
• Monoisotopic Mass: 434.221 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 640.000
• 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