IR-1048
HIT102582174
sdf文件结构编辑类似物检索
HIT ID: HIT102582174
Cas No: 155613-98-2
分子式: C40H38BCl3F4N2
分子量: 739.91
常用名: IR-1048
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: 2-butyl-3-[(1E)-2-[(3E)-3-{2-[(3E)-2-butyl-9-chloro-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4,6,8(12),9-pentaen-3-ylidene]ethylidene}-2-chlorocyclohex-1-en-1-yl]ethenyl]-9-chloro-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),2,4,6,8,10-hexaen-2-ium; tetrafluoroboranuide
IUPAC: 2-butyl-3-[(1E)-2-[(3E)-3-{2-[(3E)-2-butyl-9-chloro-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4,6,8(12),9-pentaen-3-ylidene]ethylidene}-2-chlorocyclohex-1-en-1-yl]ethenyl]-9-chloro-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),2,4,6,8,10-hexaen-2-ium; tetrafluoroboranuide
SMILES: F[B-](F)(F)F.CCCCn1c2ccc(Cl)c3cccc(c23)\c1=C/C=C1\CCCC(\C=C\C2=[N+](CCCC)c3ccc(Cl)c4cccc2c34)=C1Cl |c:33,52|
SMILES: F[B-](F)(F)F.CCCCn1c2ccc(Cl)c3cccc(c23)\c1=C/C=C1\CCCC(\C=C\C2=[N+](CCCC)c3ccc(Cl)c4cccc2c34)=C1Cl |c:33,52|
InChI key: IKZNCEDZIQWVNS-UHFFFAOYSA-N
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