5,15-Di(4-aminophenyl)-10,20-diphenyl porphine - ≥98% , CAS No.116206-75-8

CAS: 116206-75-8 Cat. No.: D933163 Molecular Weight: 644.800

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)N)C8=CC=CC=C8)C=C4)C9=CC=C(C=C9)N)N3
• IUPAC Name: 4-[15-(4-aminophenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]aniline
• InChIKey: FNUGBWUULHWQCC-UHFFFAOYSA-N
• INCHI: 1S/C44H32N6/c45-31-15-11-29(12-16-31)43-37-23-19-33(47-37)41(27-7-3-1-4-8-27)34-20-24-38(48-34)44(30-13-17-32(46)18-14-30)40-26-22-36(50-40)42(28-9-5-2-6-10-28)35-21-25-39(43)49-35/h1-26,47,50H,45-46H2
• Molecular Weight: 644.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Tetrapyrroles and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Tetrapyrroles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrapyrroles and derivatives
• Alternative Parents: Benzene and substituted derivatives Pyrroles Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrapyrrole skeleton - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next.
• 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: 644.800 g/mol
• XLogP3: 9.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 644.269 Da
• Monoisotopic Mass: 644.269 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 988.000
• 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