57131-19-8
DIRECT BLACK 166
Name
DIRECT BLACK 166
Formula
C35 H26 N10 O8 S2 . 2 Na
MolWeight
824.764
1Identification
【Name】
DIRECT BLACK 166
【CAS】
【MDL】
MFCD00800411
【English Synonyms】
【Formula】
C35 H26 N10 O8 S2 . 2 Na
【MolWeight】
824.764
【Inchi】
InChI=1S/C35H28N10O8S2.2Na/c36-21-8-15-27(26(37)18-21)43-40-25-13-11-22(12-14-25)39-35(47)19-6-9-24(10-7-19)42-44-32-28(54(48,49)50)16-20-17-29(55(51,52)53)33(34(46)30(20)31(32)38)45-41-23-4-2-1-3-5-23;;/h1-18,46H,36-38H2,(H,39,47)(H,48,49,50)(H,51,52,53);;/q;2*+1/p-2/b43-40+,44-42+,45-41+;;
【InChIKey】
InChIKey=HADJHXHBAFQEAO-OTVSVDOTSA-L
【SMILES】
c1ccc(cc1)/N=N/c2c(cc3cc(c(c(c3c2O)N)/N=N/c4ccc(cc4)C(=O)Nc5ccc(cc5)/N=N/c6ccc(cc6N)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:5
H bond acceptor:18
XLogP3:3.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
DIRECT BLACK 166.cml
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