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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
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ChemBase ID:
141474
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Molecular Formular:
C28H46N6
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Molecular Mass:
466.70504
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Monoisotopic Mass:
466.3783955
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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
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Cite this record
CBID:141474 http://www.chembase.cn/molecule-141474.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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3,7,11,18,22,26-Hexaazatricyclo[26.2.2.213,16]tetratriaconta-13,15,28,30,31,33-hexaene
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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
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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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6
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H Donor
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6
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LogD (pH = 5.5)
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-14.8192625
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LogD (pH = 7.4)
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-8.33576
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Log P
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1.3478692
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Molar Refractivity
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146.0804 cm3
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Polarizability
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57.918224 Å3
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Polar Surface Area
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72.18 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent