2'-(Dibenzylamino)-6'-(diethylamino)fluoran - ≥98% , CAS No.34372-72-0

CAS: 34372-72-0 Cat. No.: D154836 Molecular Weight: 566.7 EC Number: 251-971-4

GRADE & PURITY ≥98%

Synonyms

EINECS 251-971-4 | 2'-(Dibenzylamino)-6'-(diethylamino)spiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3-one | GREEN DCF | D90156 | UNII-5T585DBU31 | D3204 | FT-0655427 | Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 2'-[bis(phenylmethyl)amino]-6'-(diethyla

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

EINECS 251-971-4 | 2'-(Dibenzylamino)-6'-(diethylamino)spiro(isobenzofuran-1(3H), 9'-(9H)xanthene)-3-one | GREEN DCF | D90156 | UNII-5T585DBU31 | D3204 | FT-0655427 | Spiro[isobenzofuran-1(3H), 9'-[9H]xanthen]-3-one, 2'-[bis(phenylmethyl)amino]-6'-(diethyla

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488187587
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187587
• Canonical Smiles: CCN(CC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)C=CC(=C5)N(CC6=CC=CC=C6)CC7=CC=CC=C7
• IUPAC Name: 2'-(dibenzylamino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
• InChIKey: DXYZIGZCEVJFIX-UHFFFAOYSA-N
• INCHI: 1S/C38H34N2O3/c1-3-39(4-2)30-19-21-33-36(24-30)42-35-22-20-29(23-34(35)38(33)32-18-12-11-17-31(32)37(41)43-38)40(25-27-13-7-5-8-14-27)26-28-15-9-6-10-16-28/h5-24H,3-4,25-26H2,1-2H3
• Isomeric SMILES: CCN(CC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)C=CC(=C5)N(CC6=CC=CC=C6)CC7=CC=CC=C7
• Molecular Weight: 566.7
• Reaxy-Rn: 8296577
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8296577&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans
• Direct Parent: Xanthenes
• Alternative Parents: Diarylethers Phthalides Benzofuranones Isobenzofurans Phenylmethylamines Benzylamines Dialkylarylamines Aralkylamines Amino acids and derivatives Carboxylic acid esters Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - Diaryl ether - Benzofuranone - Isobenzofuranone - Phthalide - Isocoumaran - Isobenzofuran - Benzylamine - Phenylmethylamine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Carboxylic acid ester - Lactone - Tertiary amine - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Oxacycle - Organonitrogen compound - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
• 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

• Melt Point(°C): 174 °C
• Molecular Weight: 566.700 g/mol
• XLogP3: 8.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 566.257 Da
• Monoisotopic Mass: 566.257 Da
• Topological Polar Surface Area: 42.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 906.000
• 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

References

1. Ruipeng Shen, Min Li, Shuo Wang, Yu-Mo Zhang, Sean Xiao-An Zhang.  (2025)  An electrochromic device based on dynamic coordination and the dissociation of Fe2+/Fe3+ and a leuco dye with an improved cycle life.  Journal of Materials Chemistry C,      [PMID:] [10.1039/D4TC04582C]