0VI

7-(4-bromanyl-2,6-dimethoxy-phenyl)-4,8-dimethyl-~{N},~{N}-bis[4,4,4-tris(fluoranyl)butyl]-1$l^{4},3,5,9-tetrazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-amine

Created:2021-06-16
Last modified:  2023-09-13

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count1
Bond Count66
Aromatic Bond Count12
2D diagram of 0VI
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Chemical Component Summary

Name7-(4-bromanyl-2,6-dimethoxy-phenyl)-4,8-dimethyl-~{N},~{N}-bis[4,4,4-tris(fluoranyl)butyl]-1$l^{4},3,5,9-tetrazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-amine
Systematic Name (OpenEye OEToolkits)7-(4-bromanyl-2,6-dimethoxy-phenyl)-4,8-dimethyl-~{N},~{N}-bis[4,4,4-tris(fluoranyl)butyl]-1$l^{4},3,5,9-tetrazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-amine
FormulaC23 H27 Br F6 N5 O2
Molecular Weight599.387
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COc1cc(Br)cc(OC)c1[CH]2C(=N[n]3c2nc(C)nc3N(CCCC(F)(F)F)CCCC(F)(F)F)C
SMILESOpenEye OEToolkits2.0.7CC1=N[N]2=C(C1c3c(cc(cc3OC)Br)OC)N=C(N=C2N(CCCC(F)(F)F)CCCC(F)(F)F)C
Canonical SMILESCACTVS3.385 COc1cc(Br)cc(OC)c1[C@@H]2C(=N[n]3c2nc(C)nc3N(CCCC(F)(F)F)CCCC(F)(F)F)C
Canonical SMILESOpenEye OEToolkits2.0.7 CC1=N[N]2=C(C1c3c(cc(cc3OC)Br)OC)N=C(N=C2N(CCCC(F)(F)F)CCCC(F)(F)F)C
InChIInChI1.03 InChI=1S/C23H27BrF6N5O2/c1-13-18(19-16(36-3)11-15(24)12-17(19)37-4)20-31-14(2)32-21(35(20)33-13)34(9-5-7-22(25,26)27)10-6-8-23(28,29)30/h11-12,18H,5-10H2,1-4H3/t18-/m0/s1
InChIKeyInChI1.03 JTEILCBGDKXTJU-SFHVURJKSA-N

Related Resource References

Resource NameReference
PubChem 168477862