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95689-92-2 molecular structure
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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

ChemBase ID: 158732
Molecular Formular: C50H62N2O4
Molecular Mass: 755.03828
Monoisotopic Mass: 754.47095847
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

Cite this record

CBID:158732 http://www.chembase.cn/molecule-158732.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
N,N′-Ditridecylperylene-3,4,9,10-tetracarboxylic diimide
CAS Number
95689-92-2
MDL Number
MFCD00134587
Beilstein Number
8607257
PubChem SID
24863987
162252868
PubChem CID
3295215

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
383783 external link Add to cart Please log in.
Data Source Data ID
PubChem 3295215 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 13.811145  LogD (pH = 7.4) 13.811145 
Log P 13.811145  Molar Refractivity 230.045 cm3
Polarizability 92.5937 Å3 Polar Surface Area 74.76 Å2
Rotatable Bonds 24  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 526 nm expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C50H62N2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 383783 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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