CAS 128-69-8|1,3,8,10-Tetrahydropyrano[3',4',5':9,10]perylo[3,4-cd]pyran-1,3,8,10-tetraone|7,18-dioxaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(22),2(26),3,5(25),9,11,...

General Information

Structure

Molecular Formula

C₂₄H₈O₆

Molecular Mass

392.31672

Exact Mass

392.03208798

Charge

InChI

InChI=1S/C24H8O6/c25-21-13-5-1-9-10-2-6-15-20-16(24(28)30-23(15)27)8-4-12(18(10)20)11-3-7-14(22(26)29-21)19(13)17(9)11/h1-8H

InChIKey

CLYVDMAATCIVBF-UHFFFAOYSA-N

Canonic Smiles

O=C1OC(=O)c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(cc2)C(=O)OC1=O

Isomeric Smiles

O1C(=O)c2ccc3c4ccc5c6c4c(ccc6C(=O)OC5=O)c4ccc(c2c34)C1=O

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

4.17208

LogD (pH = 7.4)

4.17208

Log P

4.17208

Molar Refractivity

105.7868

Polarizability

44.457695

Polar Surface Area

86.74

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

1,3,8,10-Tetrahydropyrano[3',4',5':9,10]perylo[3,4-cd]pyran-1,3,8,10-tetraone3,4,9,10-Perylenetetracarboxylic dianhydride二萘嵌苯-3,4,9,10-四甲酸二酐颜料红 224Pigment Red 224Perylene-3,4,9,10-tetracarboxylic dianhydride苝-3,4,9,10-四羧酸二酐PTCDA

IUPAC name

7,18-dioxaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone 7,18-dioxaheptacyclo[14.6.2.2²,⁵.0³,¹².0⁴,⁹.0¹³,²³.0²⁰,²⁴]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

IUPAC Traditional name

Names and Identifiers

Registration numbers

MDL Number

EC Number

PubChem SID

CAS Number

Beilstein Number

PubChem CID

Registration numbers

Properties

Physical Property

Orbital energy

HOMO 6.8 eV

LUMO 4.7 eV

Semiconductor Properties

N-type (mobility=10-4 cm2/V·s)

Melting Point

>300 °C(lit.)

>300°C

Product Information

OPV Device Performance

ITO/CuPc/PTCDA/In2• Short-circuit current density (Jsc): 2 mA/cm2• Open-circuit voltage (Voc): 0.55 V• Fill Factor (FF): 0.35• Power Conversion Efficiency (PCE): 1.8 %

Purity

97%

≥98.0% (C)

98%

Empirical Formula (Hill Notation)

C24H8O6

Grade

purum

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

P11255

Application
An n-channel organic semiconductor.1
Packaging
25, 100 g in glass bottle

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Academic Data

Commercial Catalog

Names and Identifiers

Synonyms

IUPAC name

IUPAC Traditional name

Registration numbers

MDL Number

EC Number

PubChem SID

CAS Number

Beilstein Number

PubChem CID

Properties

Physical Property

Orbital energy

HOMO 6.8 eV

LUMO 4.7 eV

Semiconductor Properties

N-type (mobility=10-4 cm2/V·s)

Melting Point

>300 °C(lit.)

>300°C

Product Information

OPV Device Performance

ITO/CuPc/PTCDA/In2• Short-circuit current density (Jsc): 2 mA/cm2• Open-circuit voltage (Voc): 0.55 V• Fill Factor (FF): 0.35• Power Conversion Efficiency (PCE): 1.8 %

Purity

97%

≥98.0% (C)

98%

Empirical Formula (Hill Notation)

C24H8O6

Grade

purum

Molecule Details

Sigma Aldrich

P11255

Application
An n-channel organic semiconductor.1
Packaging
25, 100 g in glass bottle

References

PubChem Literature

No Data Available

Click here to submit data

Bioactivity

PubChem BioAssay

Molecule

ID:79980