Home > Compound List > Compound details
50662-67-4 molecular structure
click picture or here to close

3,4,5,6,12,13,14,15,21,22,23,24,30,31,32,33-hexadecachloro-9,18,27,36,37,39,40,41-octaaza-38-ferradecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene

ChemBase ID: 137542
Molecular Formular: C32H6Cl16FeN8
Molecular Mass: 1125.53664
Monoisotopic Mass: 1117.50812261
SMILES and InChIs

SMILES:
c12c3n4c(c1c(c(c(c2Cl)Cl)Cl)Cl)Nc1[nH]c(Nc2n(c(Nc5[nH]c(N3)c3c5c(c(c(c3Cl)Cl)Cl)Cl)c3c2c(c(c(c3Cl)Cl)Cl)Cl)[Fe]4)c2c1c(c(c(c2Cl)Cl)Cl)Cl
Canonical SMILES:
Clc1c(Cl)c2c3Nc4[nH]c(c5c4c(Cl)c(Cl)c(c5Cl)Cl)Nc4n5[Fe]n3c(c2c(c1Cl)Cl)Nc1[nH]c(Nc5c2c4c(Cl)c(c(c2Cl)Cl)Cl)c2c1c(Cl)c(Cl)c(c2Cl)Cl
InChI:
InChI=1S/C32H6Cl16N8.Fe/c33-9-1-2(10(34)18(42)17(9)41)26-49-25(1)53-27-3-4(12(36)20(44)19(43)11(3)35)29(50-27)55-31-7-8(16(40)24(48)23(47)15(7)39)32(52-31)56-30-6-5(28(51-30)54-26)13(37)21(45)22(46)14(6)38;/h49,52-56H;/q-2;+2
InChIKey:
DJPYBEXIPXVJEC-UHFFFAOYSA-N

Cite this record

CBID:137542 http://www.chembase.cn/molecule-137542.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4,5,6,12,13,14,15,21,22,23,24,30,31,32,33-hexadecachloro-9,18,27,36,37,39,40,41-octaaza-38-ferradecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene
IUPAC Traditional name
3,4,5,6,12,13,14,15,21,22,23,24,30,31,32,33-hexadecachloro-9,18,27,36,37,39,40,41-octaaza-38-ferradecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene
Synonyms
Iron(II) 1,2,3,4,8,9,10,11,15,16,17,18,22,23,24,25-hexadecachloro-29H,31H-phthalocyanine
1,2,3,4,8,9,10,11,15,16,17,18,22,23,24,25-十六氯-29H,31H-酞菁铁(II)
CAS Number
50662-67-4
MDL Number
MFCD00274648
PubChem SID
24868378
162231804
PubChem CID
71310056

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
448044 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310056 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) 16.1656  Log P 16.1656 
Molar Refractivity 228.4214 cm3 Polarizability 97.02251 Å3
Polar Surface Area 104.6 Å2 Rotatable Bonds
Lipinski's Rule of Five false  Acid pKa 13.497179 
H Acceptors H Donor
LogD (pH = 5.5) 16.1656 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
Absorption Wavelength
λmax 681 nm 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, 80% expand Show data source
Empirical Formula (Hill Notation)
C32Cl16FeN8 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 448044 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle