93038-52-9
(TETRACARBOXYPHTHALOCYANINATO)IRON(II)
Name(TETRACARBOXYPHTHALOCYANINATO)IRON(II)
1Identification
【Name】
(TETRACARBOXYPHTHALOCYANINATO)IRON(II)
【CAS】
【MDL】
MFCD03427521
【English Synonyms】
【Formula】
C36 H16 Fe N8 O8
【MolWeight】
744.415
【Inchi】
InChI=1S/C36H18N8O8.Fe/c45-33(46)13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(34(47)48)2-6-18(22)27(38-30)43-32-24-12-16(36(51)52)4-8-20(24)28(40-32)44-31-23-11-15(35(49)50)3-7-19(23)26(39-31)42-29;/h1-12H,(H6,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52);/q;+2/p-2
【InChIKey】
InChIKey=WRQRRNBPRCBJOL-UHFFFAOYSA-L
【SMILES】
c1cc\2c(cc1C(=O)O)/c/3n/c-4n/c(n\c5c6ccc(cc6c/7n5[Fe]n3/c2n\c-8n/c(n7)/c9c8cc(cc9)C(=O)O)C(=O)O)/c1c4ccc(c1)C(=O)O
【MOL File】
(TETRACARBOXYPHTHALO….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:4
H bond acceptor:16
XLogP3:0.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
(TETRACARBOXYPHTHALOCYANINATO)IRON(II).cml