pentakis(bis(trifluoromethylsulfonyl)azanide);(2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,3-benzoxazole;3-butyl-2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-chloro-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[(E)-2-[(3E)-3-[(2E)-2-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-2-pyridin-1-ium-1-ylcyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;(2E)-3-(2-methoxyethyl)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;chloride

C196H205Cl5F30N16O25S12 — CID 157279763

IUPACpentakis(bis(trifluoromethylsulfonyl)azanide);(2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,3-benzoxazole;3-butyl-2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-chloro-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[(E)-2-[(3E)-3-[(2E)-2-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-2-pyridin-1-ium-1-ylcyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;(2E)-3-(2-methoxyethyl)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;chloride
SMILESCCCCN1/C(=C/C=C2\CCCC(/C=C/c3sc4ccccc4[n+]3CCCC)=C2Cl)Oc2ccccc21.CCCC[n+]1c(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCOC)c4ccc(Cl)cc4C3(C)C)CCC2)sc2ccccc21.COCCN1/C(=C/C=C/C=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2c1ccc1ccccc21.COCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2[n+]2ccccc2)C(C)(C)c2c1ccc1ccccc21.COCCN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Cl-]
InChIInChI=1S/C47H49N3O.C38H42ClN2O.C35H39N2O.C34H39Cl2N2OS.C32H36ClN2OS.5C2F6NO4S2.ClH/c1-46(2)41(48(5)39-25-21-33-15-8-10-19-37(33)43(39)46)27-23-35-17-14-18-36(45(35)49-29-12-7-13-30-49)24-28-42-47(3,4)44-38-20-11-9-16-34(38)22-26-40(44)50(42)31-32-51-6;1-37(2)30-16-9-10-17-31(30)41(24-25-42-6)34(37)23-20-28-14-11-13-27(36(28)39)19-22-33-38(3,4)35-29-15-8-7-12-26(29)18-21-32(35)40(33)5;1-34(2)28-18-14-15-19-29(28)36(5)31(34)20-10-8-7-9-11-21-32-35(3,4)33-27-17-13-12-16-26(27)22-23-30(33)37(32)24-25-38-6;1-5-6-20-38-29-12-7-8-13-30(29)40-32(38)19-15-25-11-9-10-24(33(25)36)14-18-31-34(2,3)27-23-26(35)16-17-28(27)37(31)21-22-39-4;1-3-5-22-34-26-14-7-9-16-28(26)36-30(34)20-18-24-12-11-13-25(32(24)33)19-21-31-35(23-6-4-2)27-15-8-10-17-29(27)37-31;5*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;/h7-13,15-16,19-30H,14,17-18,31-32H2,1-6H3;7-10,12,15-23H,11,13-14,24-25H2,1-6H3;7-23H,24-25H2,1-6H3;7-8,12-19,23H,5-6,9-11,20-22H2,1-4H3;7-10,14-21H,3-6,11-13,22-23H2,1-2H3;;;;;;1H/q+2;4*+1;5*-1;/p-1
InChIKeyXQSFUJHKRHPTCQ-UHFFFAOYSA-M
MW4316.89 g/mol
LogP48.40
Rot. Bonds48

About pentakis(bis(trifluoromethylsulfonyl)azanide);(2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,3-benzoxazole;3-butyl-2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-chloro-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[(E)-2-[(3E)-3-[(2E)-2-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-2-pyridin-1-ium-1-ylcyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;(2E)-3-(2-methoxyethyl)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;chloride

pentakis(bis(trifluoromethylsulfonyl)azanide);(2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,3-benzoxazole;3-butyl-2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-chloro-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[(E)-2-[(3E)-3-[(2E)-2-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-2-pyridin-1-ium-1-ylcyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;(2E)-3-(2-methoxyethyl)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;chloride (PubChem CID 157279763) has the molecular formula C196H205Cl5F30N16O25S12 and a molecular weight of 4316.89 g/mol. Its IUPAC name is pentakis(bis(trifluoromethylsulfonyl)azanide);(2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,3-benzoxazole;3-butyl-2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-chloro-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[(E)-2-[(3E)-3-[(2E)-2-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-2-pyridin-1-ium-1-ylcyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;(2E)-3-(2-methoxyethyl)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;chloride.

Molecular Properties

Compound Namepentakis(bis(trifluoromethylsulfonyl)azanide);(2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,3-benzoxazole;3-butyl-2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-chloro-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[(E)-2-[(3E)-3-[(2E)-2-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-2-pyridin-1-ium-1-ylcyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;(2E)-3-(2-methoxyethyl)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;chloride
PubChem CID157279763
Molecular FormulaC196H205Cl5F30N16O25S12
Molecular Weight4316.89 g/mol
Exact Mass4310.99
IUPAC Namepentakis(bis(trifluoromethylsulfonyl)azanide);(2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,3-benzoxazole;3-butyl-2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-chloro-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[(E)-2-[(3E)-3-[(2E)-2-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-2-pyridin-1-ium-1-ylcyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;(2E)-3-(2-methoxyethyl)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;chloride
SMILESCCCCN1/C(=C/C=C2\CCCC(/C=C/c3sc4ccccc4[n+]3CCCC)=C2Cl)Oc2ccccc21.CCCC[n+]1c(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCOC)c4ccc(Cl)cc4C3(C)C)CCC2)sc2ccccc21.COCCN1/C(=C/C=C/C=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2c1ccc1ccccc21.COCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2[n+]2ccccc2)C(C)(C)c2c1ccc1ccccc21.COCCN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Cl-]
InChIInChI=1S/C47H49N3O.C38H42ClN2O.C35H39N2O.C34H39Cl2N2OS.C32H36ClN2OS.5C2F6NO4S2.ClH/c1-46(2)41(48(5)39-25-21-33-15-8-10-19-37(33)43(39)46)27-23-35-17-14-18-36(45(35)49-29-12-7-13-30-49)24-28-42-47(3,4)44-38-20-11-9-16-34(38)22-26-40(44)50(42)31-32-51-6;1-37(2)30-16-9-10-17-31(30)41(24-25-42-6)34(37)23-20-28-14-11-13-27(36(28)39)19-22-33-38(3,4)35-29-15-8-7-12-26(29)18-21-32(35)40(33)5;1-34(2)28-18-14-15-19-29(28)36(5)31(34)20-10-8-7-9-11-21-32-35(3,4)33-27-17-13-12-16-26(27)22-23-30(33)37(32)24-25-38-6;1-5-6-20-38-29-12-7-8-13-30(29)40-32(38)19-15-25-11-9-10-24(33(25)36)14-18-31-34(2,3)27-23-26(35)16-17-28(27)37(31)21-22-39-4;1-3-5-22-34-26-14-7-9-16-28(26)36-30(34)20-18-24-12-11-13-25(32(24)33)19-21-31-35(23-6-4-2)27-15-8-10-17-29(27)37-31;5*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;/h7-13,15-16,19-30H,14,17-18,31-32H2,1-6H3;7-10,12,15-23H,11,13-14,24-25H2,1-6H3;7-23H,24-25H2,1-6H3;7-8,12-19,23H,5-6,9-11,20-22H2,1-4H3;7-10,14-21H,3-6,11-13,22-23H2,1-2H3;;;;;;1H/q+2;4*+1;5*-1;/p-1
InChIKeyXQSFUJHKRHPTCQ-UHFFFAOYSA-M
XLogP48.40
TPSA494.92 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds48
Heavy Atoms284
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004316.89
LogP ≤ 548.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Analyze pentakis(bis(trifluoromethylsulfonyl)azanide);(2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,3-benzoxazole;3-butyl-2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-chloro-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[(E)-2-[(3E)-3-[(2E)-2-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-2-pyridin-1-ium-1-ylcyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;(2E)-3-(2-methoxyethyl)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentakis(bis(trifluoromethylsulfonyl)azanide);(2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,3-benzoxazole;3-butyl-2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-chloro-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[(E)-2-[(3E)-3-[(2E)-2-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-2-pyridin-1-ium-1-ylcyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;(2E)-3-(2-methoxyethyl)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;chloride?
The IUPAC name of pentakis(bis(trifluoromethylsulfonyl)azanide);(2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,3-benzoxazole;3-butyl-2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-chloro-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[(E)-2-[(3E)-3-[(2E)-2-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-2-pyridin-1-ium-1-ylcyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;(2E)-3-(2-methoxyethyl)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;chloride (CID 157279763) is pentakis(bis(trifluoromethylsulfonyl)azanide);(2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,3-benzoxazole;3-butyl-2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-chloro-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[(E)-2-[(3E)-3-[(2E)-2-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-2-pyridin-1-ium-1-ylcyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;(2E)-3-(2-methoxyethyl)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;chloride.
What is the SMILES notation for pentakis(bis(trifluoromethylsulfonyl)azanide);(2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,3-benzoxazole;3-butyl-2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-chloro-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[(E)-2-[(3E)-3-[(2E)-2-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-2-pyridin-1-ium-1-ylcyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;(2E)-3-(2-methoxyethyl)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;chloride?
The canonical SMILES for pentakis(bis(trifluoromethylsulfonyl)azanide);(2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,3-benzoxazole;3-butyl-2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-chloro-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[(E)-2-[(3E)-3-[(2E)-2-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-2-pyridin-1-ium-1-ylcyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;(2E)-3-(2-methoxyethyl)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;chloride is CCCCN1/C(=C/C=C2\CCCC(/C=C/c3sc4ccccc4[n+]3CCCC)=C2Cl)Oc2ccccc21.CCCC[n+]1c(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCOC)c4ccc(Cl)cc4C3(C)C)CCC2)sc2ccccc21.COCCN1/C(=C/C=C/C=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2c1ccc1ccccc21.COCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2[n+]2ccccc2)C(C)(C)c2c1ccc1ccccc21.COCCN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Cl-].
What is the InChIKey of pentakis(bis(trifluoromethylsulfonyl)azanide);(2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,3-benzoxazole;3-butyl-2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-chloro-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[(E)-2-[(3E)-3-[(2E)-2-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-2-pyridin-1-ium-1-ylcyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;(2E)-3-(2-methoxyethyl)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;chloride?
The InChIKey is XQSFUJHKRHPTCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C47H49N3O.C38H42ClN2O.C35H39N2O.C34H39Cl2N2OS.C32H36ClN2OS.5C2F6NO4S2.ClH/c1-46(2)41(48(5)39-25-21-33-15-8-10-19-37(33)43(39)46)27-23-35-17-14-18-36(45(35)49-29-12-7-13-30-49)24-28-42-47(3,4)44-38-20-11-9-16-34(38)22-26-40(44)50(42)31-32-51-6;1-37(2)30-16-9-10-17-31(30)41(24-25-42-6)34(37)23-20-28-14-11-13-27(36(28)39)19-22-33-38(3,4)35-29-15-8-7-12-26(29)18-21-32(35)40(33)5;1-34(2)28-18-14-15-19-29(28)36(5)31(34)20-10-8-7-9-11-21-32-35(3,4)33-27-17-13-12-16-26(27)22-23-30(33)37(32)24-25-38-6;1-5-6-20-38-29-12-7-8-13-30(29)40-32(38)19-15-25-11-9-10-24(33(25)36)14-18-31-34(2,3)27-23-26(35)16-17-28(27)37(31)21-22-39-4;1-3-5-22-34-26-14-7-9-16-28(26)36-30(34)20-18-24-12-11-13-25(32(24)33)19-21-31-35(23-6-4-2)27-15-8-10-17-29(27)37-31;5*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;/h7-13,15-16,19-30H,14,17-18,31-32H2,1-6H3;7-10,12,15-23H,11,13-14,24-25H2,1-6H3;7-23H,24-25H2,1-6H3;7-8,12-19,23H,5-6,9-11,20-22H2,1-4H3;7-10,14-21H,3-6,11-13,22-23H2,1-2H3;;;;;;1H/q+2;4*+1;5*-1;/p-1.
What are the key properties of pentakis(bis(trifluoromethylsulfonyl)azanide);(2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,3-benzoxazole;3-butyl-2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-chloro-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[(E)-2-[(3E)-3-[(2E)-2-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-2-pyridin-1-ium-1-ylcyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;(2E)-3-(2-methoxyethyl)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;chloride?
pentakis(bis(trifluoromethylsulfonyl)azanide);(2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,3-benzoxazole;3-butyl-2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-chloro-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[(E)-2-[(3E)-3-[(2E)-2-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-2-pyridin-1-ium-1-ylcyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;(2E)-3-(2-methoxyethyl)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;chloride has a molecular weight of 4316.89 g/mol, XLogP of 48.40, 48 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(bis(trifluoromethylsulfonyl)azanide);(2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,3-benzoxazole;3-butyl-2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-chloro-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[(E)-2-[(3E)-3-[(2E)-2-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-2-pyridin-1-ium-1-ylcyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;(2E)-3-(2-methoxyethyl)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;chloride is sourced from PubChem (CID 157279763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).