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+]
Compound class
Fungicide
Therapeutic area
Fungicide
Common name
decafentin
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
FORMULA
C46H51BrClPSn
Common name
decafentin
IUPAC name
decyltriphenylphosphonium (TB-5-12)-bromochlorotriphenylstannate(1?)
Molecular weight
403.559
clogP
8.233
clogS
-9.223
HBond Acceptor
0
HBond Donor
0
Total Polar Surface Area
0
Number of Rings
3
Rotatable Bond
12
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00067 | butane |
|
CCCC | 0.0680 |
| FDBF00081 | pentane |
|
CCCCC | 0.0316 |
| FDBF04239 | ethylphosphane |
|
CCP | 0.0007 |
| FDBF06926 | phenylphosphane |
|
Pc1ccccc1 | 0.0003 |
| FDBF06928 | methyl(phenyl)phosphane |
|
CPc1ccccc1 | 0.0003 |
| FDBF06929 | propylphosphane |
|
CCCP | 0.0003 |
| FDBF06932 | phenyl(propyl)phosphane |
|
CCCPc1ccccc1 | 0.0003 |
| FDBF06933 | pentylphosphane |
|
CCCCCP | 0.0003 |
13 ,
2
