PtttadP - ≥97% , CAS No.1196864-51-3

CAS: 1196864-51-3 Cat. No.: P935964 Summenformel: C₄₆H₄₄N₂O₆ Molekulargewicht: 720.8 PubChem CID: 101578376

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: CCCCCCC(CCCCCC)N1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)N(C7=O)C(CC8=CC=CC=C8)C(=O)O)C1=O
• IUPAC Name: 3-phenyl-2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-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-decaen-7-yl)propanoic acid
• InChIKey: BBKHHDROLQEEMN-UHFFFAOYSA-N
• INCHI: 1S/C46H44N2O6/c1-3-5-7-12-16-28(17-13-8-6-4-2)47-42(49)33-22-18-29-31-20-24-35-41-36(25-21-32(39(31)41)30-19-23-34(43(47)50)40(33)38(29)30)45(52)48(44(35)51)37(46(53)54)26-27-14-10-9-11-15-27/h9-11,14-15,18-25,28,37H,3-8,12-13,16-17,26H2,1-2H3,(H,53,54)
• Isomere SMILES: CCCCCCC(CCCCCC)N1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)N(C7=O)C(CC8=CC=CC=C8)C(=O)O)C1=O
• PubChem CID: 101578376
• Molekulargewicht: 720.8

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenanthrenes and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrenes and derivatives
• Alternative Parents: Anthracenes Phenylpropanoic acids Isoquinolones and derivatives Amphetamines and derivatives Alpha amino acids and derivatives Pyridinones Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthracene - Phenanthrene - Isoquinolone - 3-phenylpropanoic-acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Isoquinoline - Pyridinone - Monocyclic benzene moiety - Pyridine - Heteroaromatic compound - Lactam - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 720.800 g/mol
• XLogP3: 11.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 15
• Exact Mass: 720.32 Da
• Monoisotopic Mass: 720.32 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 54
• Formal Charge: 0
• Complexity: 1340.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1196864-51-3, the molecular formula is C46H44N2O6, and the molecular weight is 720.8 g/mol. InChIKey BBKHHDROLQEEMN-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.