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13-phenyl-2$l^{4}-oxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1,3(12),4(9),5,7,13,17,19,21-nonaen-2-ylium trifluoromethanesulfonate
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ChemBase ID:
96165
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Molecular Formular:
C28H21F3O4S
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Molecular Mass:
510.5241496
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Monoisotopic Mass:
510.11126481
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SMILES and InChIs
SMILES:
[o+]1c2c(c(c3c1c1c(cccc1)CC3)c1ccccc1)CCc1ccccc21.S(=O)(=O)(C(F)(F)F)[O-]
Canonical SMILES:
c1ccc(cc1)c1c2CCc3c(c2[o+]c2c1CCc1c2cccc1)cccc3.[O-]S(=O)(=O)C(F)(F)F
InChI:
InChI=1S/C27H21O.CHF3O3S/c1-2-10-20(11-3-1)25-23-16-14-18-8-4-6-12-21(18)26(23)28-27-22-13-7-5-9-19(22)15-17-24(25)27;2-1(3,4)8(5,6)7/h1-13H,14-17H2;(H,5,6,7)/q+1;/p-1
InChIKey:
VZLXLZZSHJSCLZ-UHFFFAOYSA-M
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Cite this record
CBID:96165 http://www.chembase.cn/molecule-96165.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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13-phenyl-2$l^{4}-oxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1,3(12),4(9),5,7,13,17,19,21-nonaen-2-ylium trifluoromethanesulfonate
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IUPAC Traditional name
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13-phenyl-2$l^{4}-oxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1,3(12),4(9),5,7,13,17,19,21-nonaen-2-ylium triflate
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Synonyms
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7-Phenyl-5,6,8,9-tetrahydrodibenzo[c,h]xanthylium trifluoromethanesulphonate, tech.
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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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0
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H Donor
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0
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LogD (pH = 5.5)
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7.5707
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LogD (pH = 7.4)
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7.5707
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Log P
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7.5707
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Molar Refractivity
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133.4998 cm3
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Polarizability
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47.695087 Å3
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Polar Surface Area
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13.14 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Bioassay(PubChem)
Melting Point
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301-303°C
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Show
data source
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Storage Warning
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Corrosive
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent