Etioporphyrin III - ≥95% , CAS No.26608-34-4

CAS: 26608-34-4 Cat. No.: E281506 分子式: C₃₂H₃₈N₄ 分子量: 478.68 PubChem CID: 141310

GRADE & PURITY ≥95%

Synonyms

FT-0769399 | 2,7,12,18-tetramethyl-3,8,13,17-tetraethyl-21h,23h-porphine | YWM7PVC95X | SCHEMBL200421 | ETIOPORPHYRINIII | 2,7,12,18-Tetraethyl-3,8,13,17-tetramethyl-21H,23H-porphine | Atioporphyrin III | UNII-YWM7PVC95X | Etioporphyrin cento | Etioporph

Storage

Room temperature

Specifications

同義語

FT-0769399 | 2,7,12,18-tetramethyl-3,8,13,17-tetraethyl-21h,23h-porphine | YWM7PVC95X | SCHEMBL200421 | ETIOPORPHYRINIII | 2,7,12,18-Tetraethyl-3,8,13,17-tetramethyl-21H,23H-porphine | Atioporphyrin III | UNII-YWM7PVC95X | Etioporphyrin cento | Etioporph

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

カノニカル・スマイル

CCC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)CC)C)C(=C4C)CC)C(=C3C)CC)C

IUPAC Name

3,7,12,17-tetraethyl-2,8,13,18-tetramethyl-21,22-dihydroporphyrin

InChIKey

SOZGZCJUYXLGOI-UHFFFAOYSA-N

INCHI

1S/C32H38N4/c1-9-21-17(5)25-13-26-18(6)23(11-3)31(34-26)16-32-24(12-4)20(8)28(36-32)15-30-22(10-2)19(7)27(35-30)14-29(21)33-25/h13-16,34,36H,9-12H2,1-8H3

異性体SMILES

CCC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)CC)C)C(=C4C)CC)C(=C3C)CC)C

PubChem CID

141310

分子量

478.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Tetrapyrroles and derivatives
      • Subclass Porphyrins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Tetrapyrroles and derivatives
• Subclass: Porphyrins
• Intermediate Tree Nodes: Not available
• Direct Parent: Porphyrins
• Alternative Parents: Substituted pyrroles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Porphyrin - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as porphyrins. These are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure.
• 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

化学的性質と物理的性質

• 分子量: 478.700 g/mol
• XLogP3: 6.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 478.31 Da
• Monoisotopic Mass: 478.31 Da
• Topological Polar Surface Area: 57.400 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 727.000
• 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