Vat Brown 1 , CAS No.2475-33-4

CAS: 2475-33-4 Cat. No.: V1047708 Molecular Weight: 646.600 EC Number: 219-599-7

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)C5=C6C7=C(C8=C(C=C7)C(=O)C9=CC=CC=C9C8=O)NC6=C1C(=C5N4)C(=O)C2=CC=CC=C2C1=O
• IUPAC Name: 17,30-diazaundecacyclo[27.15.0.02,18.03,16.06,15.08,13.019,28.021,26.031,44.032,41.034,39]tetratetraconta-1,3(16),4,6(15),8,10,12,18,21,23,25,28,31(44),32(41),34,36,38,42-octadecaene-7,14,20,27,33,40-hexone
• InChIKey: DCYIADGZPJOOFN-UHFFFAOYSA-N
• INCHI: 1S/C42H18N2O6/c45-37-17-7-1-3-9-19(17)39(47)29-25(37)15-13-23-27-28-24-14-16-26-30(40(48)20-10-4-2-8-18(20)38(26)46)34(24)44-36(28)32-31(35(27)43-33(23)29)41(49)21-11-5-6-12-22(21)42(32)50/h1-16,43-44H
• Molecular Weight: 646.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Carbazoles
        • Level5 Pyrrolocarbazoles
          • Level6 Indolocarbazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Carbazoles
• Intermediate Tree Nodes: Pyrrolocarbazoles
• Direct Parent: Indolocarbazoles
• Alternative Parents: Anthracenes Indoles Vinylogous amides Pyrroles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolocarbazole - Anthracene - Indole - Benzenoid - Pyrrole - Heteroaromatic compound - Vinylogous amide - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole.
• 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: 646.600 g/mol
• XLogP3: 7.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 646.116 Da
• Monoisotopic Mass: 646.116 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 1460.000
• 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. Xin Rong, Xiaoxin Chen, Pan Li, Chenyang Zhao, Shan Peng, Haiyun Ma, Hongqiang Qu.  (2022)  Mechanically durable anti-bacteria non-fluorinated superhydrophobic sponge for highly efficient and fast microplastic and oil removal.  CHEMOSPHERE,      [PMID:35385765] [10.1016/j.chemosphere.2022.134493]

2. Han Zhang, Chenyang Zhao, Yutong Yang, Yongze Sheng, Shan Peng.  (2022)  Fluorine-free fabrication of a magnetic-responsive sponge as absorbent for highly efficient and ultrafast oil-water separation.  THIN SOLID FILMS,      [PMID:] [10.1016/j.tsf.2022.139205]