Basic information
- CAS
59442-38-5- Standard SMILES
CCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCC)C5=O- InChIKey
GEIYCUVJOKJQPO-UHFFFAOYSA-N- Molecular formula
- C30H22N2O4
- Average molar mass
- 474.5 g/mol
- Monoisotopic mass
- 474.15795719
Names & identifiers
- Preferred name
- 2,9-Dipropyl-anthra2,1,9-def:6,5,10-d'e'f'diisoquinoline-1,3,8,10-tetrone
- IUPAC
- 7,18-dipropyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
- English name
- 2,9-Dipropyl-anthra2,1,9-def:6,5,10-d'e'f'diisoquinoline-1,3,8,10-tetrone
- Molecular formula
- C30H22N2O4
- Molecular weight
- 474.51
Names & synonyms
59442-38-52,9-Dipropyl-anthra2,1,9-def:6,5,10-d'e'f'diisoquinoline-1,3,8,10-tetrone2,9-Dipropyl-anthra2,1,9-def:6,5,10-defdiisoquinoline-1,3,8,10-tetrone7,18-dipropyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetroneSCHEMBL8680446C30H22N2O4JCA44238HS-87022,9-Dipropylanthra[2,1,9-def:6,5,10-D?E?F?]diisoquinoline-1,3,8,10(2H,9H)tetrone2,9-Dipropyl-anthra2,1,9-def:6,5,10-defdiisoquinoline-1,3,8,10-tetrone;2,9-Dipropylanthra[2,1,9-def:6,5,10-d inverted exclamation markae inverted exclamation markaf inverted exclamation marka]diisoquinoline-1,3,8,10(2H,9H)tetrone;Bis(n-propylimido)perylene;PDI-C3;Perylene-3,4,9,10-tetracarboxylic acid bis(propylimide);2,9-Dipropyla2,9-Dipropyl-anthra2,1,9-def:6,5,10-defdiisoquinoline-1,3,8,10-tetrone;2,9-Dipropylanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)tetrone;Bis(n-propylimido)perylene;PDI-C3;Perylene-3,4,9,10-tetracarboxylic acid bis(propylimide);2,9-Dipropyla2,9-Dipropylanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)tetrone, 97%
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 74.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 847
Physicochemical properties
- Melting point
- 300 °C · >300°C
- form
- solid
- semiconductor properties
- N-type (mobility=0.1-2.1cm2/V·s)
- λmax
- 524488 nm · 524488 nm
- InChI
- 1S/C30H22N2O4/c1-3-13-31-27(33)19-9-5-15-17-7-11-21-26-22(30(36)32(14-4-2)29(21)35)12-8-18(24(17)26)16-6-10-20(28(31)34)25(19)23(15)16/h5-12H,3-4,13-14H2,1-2H3
- InChIKey
- GEIYCUVJOKJQPO-UHFFFAOYSA-N
- SMILES
- CCCN1C(=O)c2ccc3c4ccc5C(=O)N(CCC)C(=O)c6ccc(c7ccc(C1=O)c2c37)c4c56
- UNSPSC Code
- 12352103 · 12352103
- NACRES
- 23 · NA.23
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- target organs
- Respiratory system
- Hazard Codes
- Xi
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesHigh electron transporting character; Perylenebis(dicarboximide)s (PDIs) can be used as air-stable n-type semiconductor materials for organic fieldeffect transistors (OFETs);Excellent candidates as electron accepting building blocks for organic photovoltaics (OPVs).
General Description2,9-Dipropylanthra[2,1,9-def:6,5,10-d′e′f′]diisoquinoline-1,3,8,10(2H,9H)tetrone belongs to the class of perylenebis(dicarboximide) (PDI) that has an electron transporting character. It can be used as an air-stable n-type semiconductor material in organic field effect transistors. It can also be used as an acceptor molecule in organic photovoltaics.
Suppliers6 total
杭州奥得科技有限公司0571-88772972-0 15057128248 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
河南威梯希化工科技有限公司0371-53370800 18037197114 · [email protected]
贵州禾锡生物科技有限公司18786102937 18786102937 · [email protected]
南京世洲生物科技有限公司17301488900 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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