tert-butyl N-[(5E)-2-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[5-[2-[3-(4-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-yl]carbamate;tris(trifluoromethanesulfonate)

C272H307F9N18O30S10 — CID 160779337

IUPACtert-butyl N-[(5E)-2-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[5-[2-[3-(4-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-yl]carbamate;tris(trifluoromethanesulfonate)
SMILESCCCCCN1/C(=C/C=C2/C(N(C)C(=O)OC(C)(C)C)=C(/C=C/C3=[N+](CCCCSOO[O-])c4ccc5ccccc5c4C3(C)C)c3ccccc32)C(C)(C)c2c1ccc1ccccc21.CCCCCN1/C(=C/C=C2\C=CC(/C=C/C3=[N+](CCCCSOO[O-])c4ccc5ccccc5c4C3(C)C)=C2N(C)C(=O)OC(C)(C)C)C(C)(C)c2c1ccc1ccccc21.CCCCC[n+]1c(C=CC2=C(N(C)C(=O)OC(C)(C)C)C(=CC=C3Sc4ccccc4N3CCCCSOO[O-])C=C2)sc2ccccc21.CCN1/C(=C/C=C2/C(N(C)C(=O)OC(C)(C)C)=C(/C=C/C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)c3ccccc32)C(C)(C)c2c1ccc1ccccc21.CCN1/C(=C/C=C2\C=CC(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)=C2N(C)C(=O)OC(C)(C)C)C(C)(C)c2ccccc21.CCN1/C(=C/C=C2\C=CC(/C=C/c3sc4ccccc4[n+]3CC)=C2N(C)C(=O)OC(C)(C)C)Sc2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C56H63N3O5S.C52H61N3O5S.C51H54N3O2.C39H48N3O2.C38H45N3O5S3.C33H36N3O2S2.3CHF3O3S/c1-10-11-18-35-58-46-31-27-38-21-12-14-23-40(38)50(46)55(5,6)48(58)33-29-44-42-25-16-17-26-43(42)45(52(44)57(9)53(60)62-54(2,3)4)30-34-49-56(7,8)51-41-24-15-13-22-39(41)28-32-47(51)59(49)36-19-20-37-65-64-63-61;1-10-11-16-33-54-42-29-25-36-19-12-14-21-40(36)46(42)51(5,6)44(54)31-27-38-23-24-39(48(38)53(9)49(56)58-50(2,3)4)28-32-45-52(7,8)47-41-22-15-13-20-37(41)26-30-43(47)55(45)34-17-18-35-61-60-59-57;1-11-53-41-29-25-33-19-13-15-21-35(33)45(41)50(6,7)43(53)31-27-39-37-23-17-18-24-38(37)40(47(39)52(10)48(55)56-49(3,4)5)28-32-44-51(8,9)46-36-22-16-14-20-34(36)26-30-42(46)54(44)12-2;1-11-41-31-19-15-13-17-29(31)38(6,7)33(41)25-23-27-21-22-28(35(27)40(10)36(43)44-37(3,4)5)24-26-34-39(8,9)30-18-14-16-20-32(30)42(34)12-2;1-6-7-12-25-40-30-15-8-10-17-32(30)48-34(40)23-21-28-19-20-29(36(28)39(5)37(42)44-38(2,3)4)22-24-35-41(26-13-14-27-47-46-45-43)31-16-9-11-18-33(31)49-35;1-7-35-25-13-9-11-15-27(25)39-29(35)21-19-23-17-18-24(31(23)34(6)32(37)38-33(3,4)5)20-22-30-36(8-2)26-14-10-12-16-28(26)40-30;3*2-1(3,4)8(5,6)7/h12-17,21-34H,10-11,18-20,35-37H2,1-9H3;12-15,19-32H,10-11,16-18,33-35H2,1-9H3;13-32H,11-12H2,1-10H3;13-26H,11-12H2,1-10H3;8-11,15-24H,6-7,12-14,25-27H2,1-5H3;9-22H,7-8H2,1-6H3;3*(H,5,6,7)/q;;2*+1;;+1;;;/p-3
InChIKeySAJDUGHILZPCDP-UHFFFAOYSA-K
MW4800.20 g/mol
LogP64.05
Rot. Bonds63

About tert-butyl N-[(5E)-2-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[5-[2-[3-(4-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-yl]carbamate;tris(trifluoromethanesulfonate)

tert-butyl N-[(5E)-2-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[5-[2-[3-(4-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-yl]carbamate;tris(trifluoromethanesulfonate) (PubChem CID 160779337) has the molecular formula C272H307F9N18O30S10 and a molecular weight of 4800.20 g/mol. Its IUPAC name is tert-butyl N-[(5E)-2-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[5-[2-[3-(4-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-yl]carbamate;tris(trifluoromethanesulfonate).

Molecular Properties

Compound Nametert-butyl N-[(5E)-2-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[5-[2-[3-(4-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-yl]carbamate;tris(trifluoromethanesulfonate)
PubChem CID160779337
Molecular FormulaC272H307F9N18O30S10
Molecular Weight4800.20 g/mol
Exact Mass4796.01
IUPAC Nametert-butyl N-[(5E)-2-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[5-[2-[3-(4-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-yl]carbamate;tris(trifluoromethanesulfonate)
SMILESCCCCCN1/C(=C/C=C2/C(N(C)C(=O)OC(C)(C)C)=C(/C=C/C3=[N+](CCCCSOO[O-])c4ccc5ccccc5c4C3(C)C)c3ccccc32)C(C)(C)c2c1ccc1ccccc21.CCCCCN1/C(=C/C=C2\C=CC(/C=C/C3=[N+](CCCCSOO[O-])c4ccc5ccccc5c4C3(C)C)=C2N(C)C(=O)OC(C)(C)C)C(C)(C)c2c1ccc1ccccc21.CCCCC[n+]1c(C=CC2=C(N(C)C(=O)OC(C)(C)C)C(=CC=C3Sc4ccccc4N3CCCCSOO[O-])C=C2)sc2ccccc21.CCN1/C(=C/C=C2/C(N(C)C(=O)OC(C)(C)C)=C(/C=C/C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)c3ccccc32)C(C)(C)c2c1ccc1ccccc21.CCN1/C(=C/C=C2\C=CC(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)=C2N(C)C(=O)OC(C)(C)C)C(C)(C)c2ccccc21.CCN1/C(=C/C=C2\C=CC(/C=C/c3sc4ccccc4[n+]3CC)=C2N(C)C(=O)OC(C)(C)C)Sc2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C56H63N3O5S.C52H61N3O5S.C51H54N3O2.C39H48N3O2.C38H45N3O5S3.C33H36N3O2S2.3CHF3O3S/c1-10-11-18-35-58-46-31-27-38-21-12-14-23-40(38)50(46)55(5,6)48(58)33-29-44-42-25-16-17-26-43(42)45(52(44)57(9)53(60)62-54(2,3)4)30-34-49-56(7,8)51-41-24-15-13-22-39(41)28-32-47(51)59(49)36-19-20-37-65-64-63-61;1-10-11-16-33-54-42-29-25-36-19-12-14-21-40(36)46(42)51(5,6)44(54)31-27-38-23-24-39(48(38)53(9)49(56)58-50(2,3)4)28-32-45-52(7,8)47-41-22-15-13-20-37(41)26-30-43(47)55(45)34-17-18-35-61-60-59-57;1-11-53-41-29-25-33-19-13-15-21-35(33)45(41)50(6,7)43(53)31-27-39-37-23-17-18-24-38(37)40(47(39)52(10)48(55)56-49(3,4)5)28-32-44-51(8,9)46-36-22-16-14-20-34(36)26-30-42(46)54(44)12-2;1-11-41-31-19-15-13-17-29(31)38(6,7)33(41)25-23-27-21-22-28(35(27)40(10)36(43)44-37(3,4)5)24-26-34-39(8,9)30-18-14-16-20-32(30)42(34)12-2;1-6-7-12-25-40-30-15-8-10-17-32(30)48-34(40)23-21-28-19-20-29(36(28)39(5)37(42)44-38(2,3)4)22-24-35-41(26-13-14-27-47-46-45-43)31-16-9-11-18-33(31)49-35;1-7-35-25-13-9-11-15-27(25)39-29(35)21-19-23-17-18-24(31(23)34(6)32(37)38-33(3,4)5)20-22-30-36(8-2)26-14-10-12-16-28(26)40-30;3*2-1(3,4)8(5,6)7/h12-17,21-34H,10-11,18-20,35-37H2,1-9H3;12-15,19-32H,10-11,16-18,33-35H2,1-9H3;13-32H,11-12H2,1-10H3;13-26H,11-12H2,1-10H3;8-11,15-24H,6-7,12-14,25-27H2,1-5H3;9-22H,7-8H2,1-6H3;3*(H,5,6,7)/q;;2*+1;;+1;;;/p-3
InChIKeySAJDUGHILZPCDP-UHFFFAOYSA-K
XLogP64.05
TPSA512.64 Ų
H-Bond Donors
H-Bond Acceptors43
Rotatable Bonds63
Heavy Atoms339
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004800.20
LogP ≤ 564.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1043

Analyze tert-butyl N-[(5E)-2-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[5-[2-[3-(4-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-yl]carbamate;tris(trifluoromethanesulfonate) with MolForge

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What is the IUPAC name of tert-butyl N-[(5E)-2-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[5-[2-[3-(4-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-yl]carbamate;tris(trifluoromethanesulfonate)?
The IUPAC name of tert-butyl N-[(5E)-2-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[5-[2-[3-(4-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-yl]carbamate;tris(trifluoromethanesulfonate) (CID 160779337) is tert-butyl N-[(5E)-2-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[5-[2-[3-(4-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-yl]carbamate;tris(trifluoromethanesulfonate).
What is the SMILES notation for tert-butyl N-[(5E)-2-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[5-[2-[3-(4-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-yl]carbamate;tris(trifluoromethanesulfonate)?
The canonical SMILES for tert-butyl N-[(5E)-2-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[5-[2-[3-(4-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-yl]carbamate;tris(trifluoromethanesulfonate) is CCCCCN1/C(=C/C=C2/C(N(C)C(=O)OC(C)(C)C)=C(/C=C/C3=[N+](CCCCSOO[O-])c4ccc5ccccc5c4C3(C)C)c3ccccc32)C(C)(C)c2c1ccc1ccccc21.CCCCCN1/C(=C/C=C2\C=CC(/C=C/C3=[N+](CCCCSOO[O-])c4ccc5ccccc5c4C3(C)C)=C2N(C)C(=O)OC(C)(C)C)C(C)(C)c2c1ccc1ccccc21.CCCCC[n+]1c(C=CC2=C(N(C)C(=O)OC(C)(C)C)C(=CC=C3Sc4ccccc4N3CCCCSOO[O-])C=C2)sc2ccccc21.CCN1/C(=C/C=C2/C(N(C)C(=O)OC(C)(C)C)=C(/C=C/C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)c3ccccc32)C(C)(C)c2c1ccc1ccccc21.CCN1/C(=C/C=C2\C=CC(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)=C2N(C)C(=O)OC(C)(C)C)C(C)(C)c2ccccc21.CCN1/C(=C/C=C2\C=CC(/C=C/c3sc4ccccc4[n+]3CC)=C2N(C)C(=O)OC(C)(C)C)Sc2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tert-butyl N-[(5E)-2-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[5-[2-[3-(4-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-yl]carbamate;tris(trifluoromethanesulfonate)?
The InChIKey is SAJDUGHILZPCDP-UHFFFAOYSA-K. The full InChI is InChI=1S/C56H63N3O5S.C52H61N3O5S.C51H54N3O2.C39H48N3O2.C38H45N3O5S3.C33H36N3O2S2.3CHF3O3S/c1-10-11-18-35-58-46-31-27-38-21-12-14-23-40(38)50(46)55(5,6)48(58)33-29-44-42-25-16-17-26-43(42)45(52(44)57(9)53(60)62-54(2,3)4)30-34-49-56(7,8)51-41-24-15-13-22-39(41)28-32-47(51)59(49)36-19-20-37-65-64-63-61;1-10-11-16-33-54-42-29-25-36-19-12-14-21-40(36)46(42)51(5,6)44(54)31-27-38-23-24-39(48(38)53(9)49(56)58-50(2,3)4)28-32-45-52(7,8)47-41-22-15-13-20-37(41)26-30-43(47)55(45)34-17-18-35-61-60-59-57;1-11-53-41-29-25-33-19-13-15-21-35(33)45(41)50(6,7)43(53)31-27-39-37-23-17-18-24-38(37)40(47(39)52(10)48(55)56-49(3,4)5)28-32-44-51(8,9)46-36-22-16-14-20-34(36)26-30-42(46)54(44)12-2;1-11-41-31-19-15-13-17-29(31)38(6,7)33(41)25-23-27-21-22-28(35(27)40(10)36(43)44-37(3,4)5)24-26-34-39(8,9)30-18-14-16-20-32(30)42(34)12-2;1-6-7-12-25-40-30-15-8-10-17-32(30)48-34(40)23-21-28-19-20-29(36(28)39(5)37(42)44-38(2,3)4)22-24-35-41(26-13-14-27-47-46-45-43)31-16-9-11-18-33(31)49-35;1-7-35-25-13-9-11-15-27(25)39-29(35)21-19-23-17-18-24(31(23)34(6)32(37)38-33(3,4)5)20-22-30-36(8-2)26-14-10-12-16-28(26)40-30;3*2-1(3,4)8(5,6)7/h12-17,21-34H,10-11,18-20,35-37H2,1-9H3;12-15,19-32H,10-11,16-18,33-35H2,1-9H3;13-32H,11-12H2,1-10H3;13-26H,11-12H2,1-10H3;8-11,15-24H,6-7,12-14,25-27H2,1-5H3;9-22H,7-8H2,1-6H3;3*(H,5,6,7)/q;;2*+1;;+1;;;/p-3.
What are the key properties of tert-butyl N-[(5E)-2-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[5-[2-[3-(4-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-yl]carbamate;tris(trifluoromethanesulfonate)?
tert-butyl N-[(5E)-2-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[5-[2-[3-(4-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-yl]carbamate;tris(trifluoromethanesulfonate) has a molecular weight of 4800.20 g/mol, XLogP of 64.05, 63 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5E)-2-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-[(3E)-1-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]inden-2-yl]-N-methylcarbamate;tert-butyl N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[5-[2-[3-(4-oxidoperoxysulfanylbutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-2-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-yl]carbamate;tris(trifluoromethanesulfonate) is sourced from PubChem (CID 160779337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).