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7,18-ditridecyl-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:
158732
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Molecular Formular:
C50H62N2O4
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Molecular Mass:
755.03828
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Monoisotopic Mass:
754.47095847
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SMILES and InChIs
SMILES:
CCCCCCCCCCCCCn1c(=O)c2ccc3c4ccc5c6c4c(ccc6c(=O)n(c5=O)CCCCCCCCCCCCC)c4c3c2c(cc4)c1=O
Canonical SMILES:
CCCCCCCCCCCCCn1c(=O)c2ccc3c4c2c(c1=O)ccc4c1c2c3ccc3c2c(cc1)c(=O)n(c3=O)CCCCCCCCCCCCC
InChI:
InChI=1S/C50H62N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-33-51-47(53)39-29-25-35-37-27-31-41-46-42(32-28-38(44(37)46)36-26-30-40(48(51)54)45(39)43(35)36)50(56)52(49(41)55)34-24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24,33-34H2,1-2H3
InChIKey:
XCAZCFDCJHGAIT-UHFFFAOYSA-N
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Cite this record
CBID:158732 http://www.chembase.cn/molecule-158732.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7,18-ditridecyl-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-ditridecyl-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′-Ditridecylperylene-3,4,9,10-tetracarboxylic diimide
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CAS Number
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MDL Number
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Beilstein 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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13.811145
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LogD (pH = 7.4)
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13.811145
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Log P
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13.811145
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Molar Refractivity
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230.045 cm3
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Polarizability
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92.5937 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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24
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent