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73377-38-5 molecular structure
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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

ChemBase ID: 96165
Molecular Formular: C28H21F3O4S
Molecular Mass: 510.5241496
Monoisotopic Mass: 510.11126481
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

Cite this record

CBID:96165 http://www.chembase.cn/molecule-96165.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
13-phenyl-2$l^{4}-oxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1,3(12),4(9),5,7,13,17,19,21-nonaen-2-ylium trifluoromethanesulfonate
IUPAC Traditional name
13-phenyl-2$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
Synonyms
7-Phenyl-5,6,8,9-tetrahydrodibenzo[c,h]xanthylium trifluoromethanesulphonate, tech.
CAS Number
73377-38-5
MDL Number
MFCD00052981
PubChem SID
162082814
PubChem CID
2776425

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2776425 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.5707  LogD (pH = 7.4) 7.5707 
Log P 7.5707  Molar Refractivity 133.4998 cm3
Polarizability 47.695087 Å3 Polar Surface Area 13.14 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
301-303°C expand Show data source
Storage Warning
Corrosive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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