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77492-98-9 molecular structure
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5,14,23,32-tetrakis(phenylsulfanyl)-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

ChemBase ID: 158560
Molecular Formular: C56H34N8S4
Molecular Mass: 947.18276
Monoisotopic Mass: 946.17892713
SMILES and InChIs

SMILES:
c1ccc(cc1)Sc1cccc2c1C1=N/C/2=N\c2[nH]c(/N=C\3/c4c(cccc4Sc4ccccc4)C(=N3)/N=c/3\[nH]/c(=N\1)/c1c3c(ccc1)Sc1ccccc1)c1c2c(ccc1)Sc1ccccc1
Canonical SMILES:
c1ccc(cc1)Sc1cccc2c1C1=N/C/2=N\c2[nH]c(c3c2c(ccc3)Sc2ccccc2)/N=C/2\N=C(/N=c/3\[nH]/c(=N\1)/c1cccc(c31)Sc1ccccc1)c1cccc(c21)Sc1ccccc1
InChI:
InChI=1S/C56H34N8S4/c1-5-17-33(18-6-1)65-41-29-13-25-37-45(41)53-57-49(37)62-54-47-39(27-15-31-43(47)67-35-21-9-3-10-22-35)51(59-54)64-56-48-40(28-16-32-44(48)68-36-23-11-4-12-24-36)52(60-56)63-55-46-38(50(58-55)61-53)26-14-30-42(46)66-34-19-7-2-8-20-34/h1-32H,(H2,57,58,59,60,61,62,63,64)
InChIKey:
SZGLSFRWHKISCC-UHFFFAOYSA-N

Cite this record

CBID:158560 http://www.chembase.cn/molecule-158560.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,14,23,32-tetrakis(phenylsulfanyl)-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
IUPAC Traditional name
5,14,23,32-tetrakis(phenylsulfanyl)-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
Synonyms
1,8,15,22-Tetrakis(phenylthio)-29H,31H-phthalocyanine
1,8,15,22-四(苯硫基)-29H,31H-酞菁
CAS Number
77492-98-9
MDL Number
MFCD00192483
PubChem SID
162252696
24866210
PubChem CID
25077525

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
418161 external link Add to cart Please log in.
Data Source Data ID
PubChem 25077525 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.355913  H Acceptors
H Donor LogD (pH = 5.5) 15.244161 
LogD (pH = 7.4) 15.244161  Log P 15.244161 
Molar Refractivity 286.4678 cm3 Polarizability 112.82117 Å3
Polar Surface Area 108.92 Å2 Rotatable Bonds
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 711 nm expand Show data source
λmax 738 nm (2nd) 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
Compostion
Dye content, 90% expand Show data source
Empirical Formula (Hill Notation)
C56H34N8S4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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