10-Phenyl-10H ,10'H -spiro[acridine-9,9'-anthracen]-10'-one structure

3D Mol Similar

10-Phenyl-10H ,10'H -spiro[acridine-9,9'-anthracen]-10'-one

Iupac Name：2,3-dihydroxypropyl octadecanoate

CAS No.：31566-31-1

Molecular Weight：358.55600

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1. Names and Identifiers

1.1 Name: 10-Phenyl-10H ,10'H -spiro[acridine-9,9'-anthracen]-10'-one
1.2 Synonyms: 10-Phenyl-10H,10'H-spiro[acridine-9,9'-anthracen]-10'-one 10-(4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl)-9,9-dimethyl- 9,10-dihydroacridine 10-phenylspiro[acridine-9,10'-anthracene]-9'-one ACRSA Spiro[acridine-9(10H),9'(10'H)-anthracen]-10'-one, 10-phenyl-

1.3 CAS No.: 31566-31-1

1.4 CID: 24699

1.5 Molecular Formula: C₄₁H₄₉D₇O₂ (isomer)

1.6 Inchi: InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3

1.7 InChkey: VBICKXHEKHSIBG-UHFFFAOYSA-N

1.8 Canonical Smiles: CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O

1.9 Isomers Smiles: CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O

2. Properties

3.1 Density: 1.34±0.1 g/cm3(Predicted)

3.1 Melting point: 78-81°C

3.1 Refractive index: 1.4400 (estimate)

3.1 Precise Quality: 358.30800

3.1 PSA: 66.76000

3.1 logP: 5.14430

3.1 pKa: -3.48±0.20(Predicted)

3. Safety and Handling

4.1 WGK Germany: 1

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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5. Other Information

5.0 Description: 10-phenyl-10H,10′H-spiro[acridine-9,9′-anthracen]-10′-one (ACRSA)?is one of the few?spiro compounds known to exhibit efficient thermally activated delayed fluorescence (TADF). Its bichromophoric structure consists of a weakly-coupled acridine moiety as an electron-donating unit and an anthracenone moiety as an electro-accepting group. These are covalently linked by a spiro-junction in such a way that the respective?π systems are orthogonal.

6. Computational chemical data

Molecular Weight：358.55600g/mol
Molecular Formula：C_₄₁H_₄₉D_₇O_₂
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：358.30830982
Monoisotopic Mass：358.30830982
Complexity：281
Rotatable Bond Count：20
Hydrogen Bond Donor Count：2
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：66.8
Heavy Atom Count：25
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：1
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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