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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
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ChemBase ID:
150262
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Molecular Formular:
C52H50N2O4
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Molecular Mass:
766.9644
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Monoisotopic Mass:
766.37705809
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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
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Cite this record
CBID:150262 http://www.chembase.cn/molecule-150262.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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N,N′-Bis(2,5-di-tert-butylphenyl)-3,4,9,10-perylenedicarboximide
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N,N'-双(2,5-二叔丁基苯基)-3,4,9,10-苝二甲酰亚胺
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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12.657252
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LogD (pH = 7.4)
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12.657253
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Log P
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12.657253
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Molar Refractivity
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233.6986 cm3
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Polarizability
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93.85597 Å3
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Polar Surface Area
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74.76 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
264229
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Application An n-channel organic semiconductor.1 Packaging 100 mg in glass bottle |
PATENTS
PATENTS
PubChem Patent
Google Patent