36889-43-7
TC-NBT
Name
TC-NBT
Formula
C42 H32 N12 O6 S2 . 2 Cl
MolWeight
935.831
1Identification
【Name】
TC-NBT
【CAS】
【MDL】
MFCD00060035
【English Synonyms】
【Formula】
C42 H32 N12 O6 S2 . 2 Cl
【MolWeight】
935.831
【Inchi】
InChI=1S/C42H30N12O6S2.2ClH/c1-59-37-23-29(11-21-35(37)51-47-41(27-7-3-25(4-8-27)39(43)61)45-49(51)31-13-17-33(18-14-31)53(55)56)30-12-22-36(38(24-30)60-2)52-48-42(28-9-5-26(6-10-28)40(44)62)46-50(52)32-15-19-34(20-16-32)54(57)58;;/h3-24H,1-2H3,(H2-2,43,44,61,62);2*1H
【InChIKey】
InChIKey=VTWBTCNQXRKYSS-UHFFFAOYSA-N
【SMILES】
COc1cc(ccc1[n+]2nc(nn2c3ccc(cc3)[N+](=O)[O-])c4ccc(cc4)C(=S)N)c5ccc(c(c5)OC)[n+]6nc(nn6c7ccc(cc7)[N+](=O)[O-])c8ccc(cc8)C(=S)N.[Cl-].[Cl-]
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:18
XLogP3:4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
TC-NBT.cml
Quick Release
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Country/Region:United States
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Business Type:Others
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