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124481-62-5 molecular structure
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3,7,11,18,22,26-hexaazatricyclo[26.2.2.213,16]tetratriaconta-1(30),13,15,28,31,33-hexaene

ChemBase ID: 141474
Molecular Formular: C28H46N6
Molecular Mass: 466.70504
Monoisotopic Mass: 466.3783955
SMILES and InChIs

SMILES:
c1cc2ccc1CNCCCNCCCNCc1ccc(cc1)CNCCCNCCCNC2
Canonical SMILES:
C1NCCCNCc2ccc(cc2)CNCCCNCCCNCc2ccc(CNCC1)cc2
InChI:
InChI=1S/C28H46N6/c1-13-29-14-2-18-32-22-27-9-11-28(12-10-27)24-34-20-4-16-30-15-3-19-33-23-26-7-5-25(6-8-26)21-31-17-1/h5-12,29-34H,1-4,13-24H2
InChIKey:
QSDRINUOZNLAKB-UHFFFAOYSA-N

Cite this record

CBID:141474 http://www.chembase.cn/molecule-141474.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,7,11,18,22,26-hexaazatricyclo[26.2.2.213,16]tetratriaconta-1(30),13,15,28,31,33-hexaene
IUPAC Traditional name
3,7,11,18,22,26-hexaazatricyclo[26.2.2.213,16]tetratriaconta-1(30),13,15,28,31,33-hexaene
Synonyms
3,7,11,18,22,26-Hexaazatricyclo[26.2.2.213,16]tetratriaconta-13,15,28,30,31,33-hexaene
3,7,11,18,22,26-六氮杂三环[26.2.2.213,16]三十四烷-13,15,28,30,31,33-己烯
CAS Number
124481-62-5
MDL Number
MFCD00233763
Beilstein Number
3573398
PubChem SID
162235708
PubChem CID
4325725

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
79602 external link Add to cart Please log in.
Data Source Data ID
PubChem 4325725 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -14.8192625  LogD (pH = 7.4) -8.33576 
Log P 1.3478692  Molar Refractivity 146.0804 cm3
Polarizability 57.918224 Å3 Polar Surface Area 72.18 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
100-104 °C 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
≥99.0% (HPLC) expand Show data source
Grade
puriss. expand Show data source
Empirical Formula (Hill Notation)
C28H46N6 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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