Common name
decafentin
Formula
C46H51BrClPSn
CAS
15652-38-7
IUPAC name
decyltriphenylphosphonium (TB-5-12)-bromochlorotriphenylstannate(1?)
SMILES
CCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1cc[c]cc1.c1cc[c]cc1.c1cc[c]cc1.[Br-].[Cl-].[Sn+]
INCHI
InChI=1S/C28H36P.3C6H5.BrH.ClH.Sn/c1-2-3-4-5-6-7-8-18-25-29(26-19-12-9-13-20-26,27-21-14-10-15-22-27)28-23-16-11-17-24-28;3*1-2-4-6-5-3-1;;;/h9-17,19-24H,2-8,18,25H2,1H3;3*1-5H;2*1H;/q+1;;;;;;+1/p-2
Physicochemical Properties
Molecular weight:
Molar refractivity:
Num. bonds:
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Num. sulphur atoms :
Num. P atoms:
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Complexity of system:
Lipophilicity
ALogP:
MLogP:
XLogP:
Water Solubility
CLogS:
Geometric
PPSA-1:
PNSA-1:
RPCS:
RNCS:
THSA:
TPSA:
RHSA:
RPSA:
Electrostatic
RPCG:
RNCG:
Flexibility
Num. Rot. bonds: 12
Frac. of Rot. bonds:
AgroPAD
Photostability
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Topological
topoRadius:
topoDiameter:
TopoPSA:
Fungicide-likeness scores
The higher the score, the better the fungicide-likeness
RDL:
QEF:
Gau:
