Spiro-MeOTAD - ≥99.9% , CAS No.207739-72-8

CAS: 207739-72-8 Cat. No.: S432310 Formula: C₈₁H₆₈N₄O₈ Molecular Weight: 1225.43 PubChem CID: 16161850

GRADE & PURITY ≥99.9%

Synonyms

N2,N2,N2 inverted exclamation mark ,N2 inverted exclamation mark ,N7,N7,N7 inverted exclamation mark ,N7 inverted exclamation mark -Octakis(4-methoxyphenyl)-9,9 inverted exclamation mark -spirobi[fluorene]-2,2 inverted exclamation mark ,7,7 inverted excla

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Overview

Product Application:

Hole and Electron Transport Materials

Specifications

Synonyms

N2,N2,N2 inverted exclamation mark ,N2 inverted exclamation mark ,N7,N7,N7 inverted exclamation mark ,N7 inverted exclamation mark -Octakis(4-methoxyphenyl)-9,9 inverted exclamation mark -spirobi[fluorene]-2,2 inverted exclamation mark ,7,7 inverted excla

Specifications & Purity

≥99.9%

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Purity

≥99.9%

Names and Identifiers

Pubchem Sid

488199063

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488199063

Canonical Smiles

COC1=CC=C(C=C1)N(C2=CC=C(C=C2)OC)C3=CC4=C(C=C3)C5=C(C46C7=C(C=CC(=C7)N(C8=CC=C(C=C8)OC)C9=CC=C(C=C9)OC)C1=C6C=C(C=C1)N(C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC)C=C(C=C5)N(C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC

IUPAC Name

2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methoxyphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine

InChIKey

XDXWNHPWWKGTKO-UHFFFAOYSA-N

INCHI

1S/C81H68N4O8/c1-86-65-29-9-53(10-30-65)82(54-11-31-66(87-2)32-12-54)61-25-45-73-74-46-26-62(83(55-13-33-67(88-3)34-14-55)56-15-35-68(89-4)36-16-56)50-78(74)81(77(73)49-61)79-51-63(84(57-17-37-69(90-5)38-18-57)58-19-39-70(91-6)40-20-58)27-47-75(79)76-48-28-64(52-80(76)81)85(59-21-41-71(92-7)42-22-59)60-23-43-72(93-8)44-24-60/h9-52H,1-8H3

Isomeric SMILES

COC1=CC=C(C=C1)N(C2=CC=C(C=C2)OC)C3=CC4=C(C=C3)C5=C(C46C7=C(C=CC(=C7)N(C8=CC=C(C=C8)OC)C9=CC=C(C=C9)OC)C1=C6C=C(C=C1)N(C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC)C=C(C=C5)N(C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC

PubChem CID

16161850

Molecular Weight

1225.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Triarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines
• Direct Parent: Triarylamines
• Alternative Parents: Fluorenes Methoxyanilines Aminophenyl ethers Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tertiary aromatic amine - Fluorene - Aminophenyl ether - Methoxyaniline - Anisole - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Methoxybenzene - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Ether - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triarylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three aryl groups bonded to the amino nitrogen.
• 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

• Sensitivity: Air sensitive;Light sensitive; Moisture sensitive
• Melt Point(°C): 243-248 ℃
• Molecular Weight: 1225.400 g/mol
• XLogP3: 19.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 20
• Exact Mass: 1224.5 Da
• Monoisotopic Mass: 1224.5 Da
• Topological Polar Surface Area: 86.800 Ų
• Heavy Atom Count: 93
• Formal Charge: 0
• Complexity: 1830.000
• 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