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83054-80-2 molecular structure
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7,18-bis(2,5-di-tert-butylphenyl)-7,18-diazaheptacyclo[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

ChemBase ID: 150262
Molecular Formular: C52H50N2O4
Molecular Mass: 766.9644
Monoisotopic Mass: 766.37705809
SMILES and InChIs

SMILES:
CC(C)(C)c1ccc(c(c1)n1c(=O)c2ccc3c4ccc5c6c4c(ccc6c(=O)n(c5=O)c4cc(ccc4C(C)(C)C)C(C)(C)C)c4c3c2c(cc4)c1=O)C(C)(C)C
Canonical SMILES:
CC(c1ccc(cc1n1c(=O)c2ccc3c4c2c(c1=O)ccc4c1c2c3ccc3c2c(cc1)c(=O)n(c3=O)c1cc(ccc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C
InChI:
InChI=1S/C52H50N2O4/c1-49(2,3)27-13-23-37(51(7,8)9)39(25-27)53-45(55)33-19-15-29-31-17-21-35-44-36(22-18-32(42(31)44)30-16-20-34(46(53)56)43(33)41(29)30)48(58)54(47(35)57)40-26-28(50(4,5)6)14-24-38(40)52(10,11)12/h13-26H,1-12H3
InChIKey:
BIYPCKKQAHLMHG-UHFFFAOYSA-N

Cite this record

CBID:150262 http://www.chembase.cn/molecule-150262.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7,18-bis(2,5-di-tert-butylphenyl)-7,18-diazaheptacyclo[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
7,18-bis(2,5-di-tert-butylphenyl)-7,18-diazaheptacyclo[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
Synonyms
N,N′-Bis(2,5-di-tert-butylphenyl)-3,4,9,10-perylenedicarboximide
N,N'-双(2,5-二叔丁基苯基)-3,4,9,10-苝二甲酰亚胺
CAS Number
83054-80-2
MDL Number
MFCD00010562
PubChem SID
162244423
24855996
PubChem CID
158299

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
264229 external link Add to cart Please log in.
Data Source Data ID
PubChem 158299 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 12.657252  LogD (pH = 7.4) 12.657253 
Log P 12.657253  Molar Refractivity 233.6986 cm3
Polarizability 93.85597 Å3 Polar Surface Area 74.76 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
Absorption Wavelength
λmax 528 nm expand Show data source
Semiconductor Properties
N-type (mobility=1.8x10-4 cm2/V·s) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Compostion
Dye content, 97% expand Show data source
Empirical Formula (Hill Notation)
C52H50N2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 264229 external link
Application
An n-channel organic semiconductor.1
Packaging
100 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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