3-[(6Z)-6-[(2E)-2-[2-bromo-3-[(E)-2-[7,7-diethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-7,7-diethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;3-[(6Z)-6-[(2E)-2-[4-chloro-5-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-1-ethyl-2,6-dihydropyridin-3-ylidene]ethylidene]-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;6-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(5-methylspiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclopentane]-6-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-methylspiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclopentane];3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[5-(3-sulfopropyl)spiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclohexane]-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]spiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclohexane]-5-yl]propane-1-sulfonic acid;N-[(6E)-2-[(E)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)ethenyl]-6-[(2Z)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;ethyl 4-[(2E)-2-[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]-5-[2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate;(6Z)-5,7,7-triethyl-6-[(2E)-2-[2-morpholin-4-ium-4-ylidene-3-[2-(5,7,7-triethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexylidene]ethylidene]-[1,3]dioxolo[4,5-f]indole

C294H342BrCl3N19O49S6+7 — CID 161491547

IUPAC3-[(6Z)-6-[(2E)-2-[2-bromo-3-[(E)-2-[7,7-diethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-7,7-diethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;3-[(6Z)-6-[(2E)-2-[4-chloro-5-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-1-ethyl-2,6-dihydropyridin-3-ylidene]ethylidene]-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;6-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(5-methylspiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclopentane]-6-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-methylspiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclopentane];3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[5-(3-sulfopropyl)spiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclohexane]-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]spiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclohexane]-5-yl]propane-1-sulfonic acid;N-[(6E)-2-[(E)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)ethenyl]-6-[(2Z)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;ethyl 4-[(2E)-2-[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]-5-[2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate;(6Z)-5,7,7-triethyl-6-[(2E)-2-[2-morpholin-4-ium-4-ylidene-3-[2-(5,7,7-triethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexylidene]ethylidene]-[1,3]dioxolo[4,5-f]indole
SMILESCCC1(CC)C(/C=C/C2=C(Br)/C(=C/C=C3\N(CCCS(=O)(=O)O)c4cc5c(cc4C3(CC)CC)OCO5)CCC2)=[N+](CCCS(=O)(=O)O)c2cc3c(cc21)OCO3.CCN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](CC)c4cc5c(cc4C3(C)C)OCO5)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2cc3c(cc21)OCO3.CCN1C(=CC=C2CCC/C(=C\C=C3/N(CC)c4cc5c(cc4C3(CC)CC)OCO5)C2=[N+]2CCOCC2)C(CC)(CC)c2cc3c(cc21)OCO3.CCN1CC(/C=C/C2=[N+](CCCS(=O)(=O)O)c3cc4c(cc3C2(C)C)OCO4)=C(Cl)/C(=C/C=C2\N(CCCS(=O)(=O)O)c3cc4c(cc3C2(C)C)OCO4)C1.CCOC(=O)N1CC[N+](=C2C(=CC=C3N(C)c4cc5c(cc4C3(C)C)OCO5)CC/C2=C\C=C2/N(C)c3cc4c(cc3C2(C)C)OCO4)CC1.CN1/C(=C\C=C2/CCC(/C=C/C3=[N+](C)c4cc5c(cc4C34CCCC4)OCO5)=C2Cl)C2(CCCC2)c2cc3c(cc21)OCO3.O=S(=O)(O)CCCN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](CCCS(=O)(=O)O)c4cc5c(cc4C34CCCCC4)OCO5)=C2Cl)C2(CCCCC2)c2cc3c(cc21)OCO3
InChIInChI=1S/C48H50N3O4.C44H51ClN2O10S2.C44H56N3O5.C42H51BrN2O10S2.C40H47N4O6.C39H46ClN3O10S2.C37H38ClN2O4/c1-7-49-38-28-42-40(52-30-54-42)26-36(38)47(3,4)44(49)24-22-32-16-15-17-33(46(32)51(34-18-11-9-12-19-34)35-20-13-10-14-21-35)23-25-45-48(5,6)37-27-41-43(55-31-53-41)29-39(37)50(45)8-2;45-42-30(12-14-40-43(16-3-1-4-17-43)32-24-36-38(56-28-54-36)26-34(32)46(40)20-8-22-58(48,49)50)10-7-11-31(42)13-15-41-44(18-5-2-6-19-44)33-25-37-39(57-29-55-37)27-35(33)47(41)21-9-23-59(51,52)53;1-7-43(8-2)32-24-36-38(51-28-49-36)26-34(32)46(11-5)40(43)18-16-30-14-13-15-31(42(30)45-20-22-48-23-21-45)17-19-41-44(9-3,10-4)33-25-37-39(52-29-50-37)27-35(33)47(41)12-6;1-5-41(6-2)30-22-34-36(54-26-52-34)24-32(30)44(18-10-20-56(46,47)48)38(41)16-14-28-12-9-13-29(40(28)43)15-17-39-42(7-3,8-4)31-23-35-37(55-27-53-35)25-33(31)45(39)19-11-21-57(49,50)51;1-8-46-38(45)44-17-15-43(16-18-44)37-25(11-13-35-39(2,3)27-19-31-33(49-23-47-31)21-29(27)41(35)6)9-10-26(37)12-14-36-40(4,5)28-20-32-34(50-24-48-32)22-30(28)42(36)7;1-6-41-21-25(9-11-35-38(2,3)27-17-31-33(52-23-50-31)19-29(27)42(35)13-7-15-54(44,45)46)37(40)26(22-41)10-12-36-39(4,5)28-18-32-34(53-24-51-32)20-30(28)43(36)14-8-16-55(47,48)49;1-39-27-19-31-29(41-21-43-31)17-25(27)36(13-3-4-14-36)33(39)11-9-23-7-8-24(35(23)38)10-12-34-37(15-5-6-16-37)26-18-30-32(44-22-42-30)20-28(26)40(34)2/h9-14,18-29H,7-8,15-17,30-31H2,1-6H3;12-15,24-27H,1-11,16-23,28-29H2,(H-,48,49,50,51,52,53);16-19,24-27H,7-15,20-23,28-29H2,1-6H3;14-17,22-25H,5-13,18-21,26-27H2,1-4H3,(H-,46,47,48,49,50,51);11-14,19-22H,8-10,15-18,23-24H2,1-7H3;9-12,17-20H,6-8,13-16,21-24H2,1-5H3,(H-,44,45,46,47,48,49);9-12,17-20H,3-8,13-16,21-22H2,1-2H3/q+1;;+1;;+1;;+1/p+3
InChIKeyVISRLWRVVKXMCS-UHFFFAOYSA-Q
MW5304.72 g/mol
LogP58.33
Rot. Bonds60

About 3-[(6Z)-6-[(2E)-2-[2-bromo-3-[(E)-2-[7,7-diethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-7,7-diethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;3-[(6Z)-6-[(2E)-2-[4-chloro-5-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-1-ethyl-2,6-dihydropyridin-3-ylidene]ethylidene]-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;6-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(5-methylspiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclopentane]-6-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-methylspiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclopentane];3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[5-(3-sulfopropyl)spiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclohexane]-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]spiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclohexane]-5-yl]propane-1-sulfonic acid;N-[(6E)-2-[(E)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)ethenyl]-6-[(2Z)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;ethyl 4-[(2E)-2-[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]-5-[2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate;(6Z)-5,7,7-triethyl-6-[(2E)-2-[2-morpholin-4-ium-4-ylidene-3-[2-(5,7,7-triethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexylidene]ethylidene]-[1,3]dioxolo[4,5-f]indole

3-[(6Z)-6-[(2E)-2-[2-bromo-3-[(E)-2-[7,7-diethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-7,7-diethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;3-[(6Z)-6-[(2E)-2-[4-chloro-5-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-1-ethyl-2,6-dihydropyridin-3-ylidene]ethylidene]-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;6-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(5-methylspiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclopentane]-6-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-methylspiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclopentane];3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[5-(3-sulfopropyl)spiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclohexane]-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]spiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclohexane]-5-yl]propane-1-sulfonic acid;N-[(6E)-2-[(E)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)ethenyl]-6-[(2Z)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;ethyl 4-[(2E)-2-[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]-5-[2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate;(6Z)-5,7,7-triethyl-6-[(2E)-2-[2-morpholin-4-ium-4-ylidene-3-[2-(5,7,7-triethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexylidene]ethylidene]-[1,3]dioxolo[4,5-f]indole (PubChem CID 161491547) has the molecular formula C294H342BrCl3N19O49S6+7 and a molecular weight of 5304.72 g/mol. Its IUPAC name is 3-[(6Z)-6-[(2E)-2-[2-bromo-3-[(E)-2-[7,7-diethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-7,7-diethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;3-[(6Z)-6-[(2E)-2-[4-chloro-5-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-1-ethyl-2,6-dihydropyridin-3-ylidene]ethylidene]-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;6-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(5-methylspiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclopentane]-6-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-methylspiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclopentane];3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[5-(3-sulfopropyl)spiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclohexane]-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]spiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclohexane]-5-yl]propane-1-sulfonic acid;N-[(6E)-2-[(E)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)ethenyl]-6-[(2Z)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;ethyl 4-[(2E)-2-[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]-5-[2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate;(6Z)-5,7,7-triethyl-6-[(2E)-2-[2-morpholin-4-ium-4-ylidene-3-[2-(5,7,7-triethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexylidene]ethylidene]-[1,3]dioxolo[4,5-f]indole.

Molecular Properties

Compound Name3-[(6Z)-6-[(2E)-2-[2-bromo-3-[(E)-2-[7,7-diethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-7,7-diethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;3-[(6Z)-6-[(2E)-2-[4-chloro-5-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-1-ethyl-2,6-dihydropyridin-3-ylidene]ethylidene]-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;6-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(5-methylspiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclopentane]-6-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-methylspiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclopentane];3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[5-(3-sulfopropyl)spiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclohexane]-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]spiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclohexane]-5-yl]propane-1-sulfonic acid;N-[(6E)-2-[(E)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)ethenyl]-6-[(2Z)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;ethyl 4-[(2E)-2-[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]-5-[2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate;(6Z)-5,7,7-triethyl-6-[(2E)-2-[2-morpholin-4-ium-4-ylidene-3-[2-(5,7,7-triethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexylidene]ethylidene]-[1,3]dioxolo[4,5-f]indole
PubChem CID161491547
Molecular FormulaC294H342BrCl3N19O49S6+7
Molecular Weight5304.72 g/mol
Exact Mass5298.14
IUPAC Name3-[(6Z)-6-[(2E)-2-[2-bromo-3-[(E)-2-[7,7-diethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-7,7-diethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;3-[(6Z)-6-[(2E)-2-[4-chloro-5-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-1-ethyl-2,6-dihydropyridin-3-ylidene]ethylidene]-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;6-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(5-methylspiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclopentane]-6-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-methylspiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclopentane];3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[5-(3-sulfopropyl)spiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclohexane]-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]spiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclohexane]-5-yl]propane-1-sulfonic acid;N-[(6E)-2-[(E)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)ethenyl]-6-[(2Z)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;ethyl 4-[(2E)-2-[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]-5-[2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate;(6Z)-5,7,7-triethyl-6-[(2E)-2-[2-morpholin-4-ium-4-ylidene-3-[2-(5,7,7-triethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexylidene]ethylidene]-[1,3]dioxolo[4,5-f]indole
SMILESCCC1(CC)C(/C=C/C2=C(Br)/C(=C/C=C3\N(CCCS(=O)(=O)O)c4cc5c(cc4C3(CC)CC)OCO5)CCC2)=[N+](CCCS(=O)(=O)O)c2cc3c(cc21)OCO3.CCN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](CC)c4cc5c(cc4C3(C)C)OCO5)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2cc3c(cc21)OCO3.CCN1C(=CC=C2CCC/C(=C\C=C3/N(CC)c4cc5c(cc4C3(CC)CC)OCO5)C2=[N+]2CCOCC2)C(CC)(CC)c2cc3c(cc21)OCO3.CCN1CC(/C=C/C2=[N+](CCCS(=O)(=O)O)c3cc4c(cc3C2(C)C)OCO4)=C(Cl)/C(=C/C=C2\N(CCCS(=O)(=O)O)c3cc4c(cc3C2(C)C)OCO4)C1.CCOC(=O)N1CC[N+](=C2C(=CC=C3N(C)c4cc5c(cc4C3(C)C)OCO5)CC/C2=C\C=C2/N(C)c3cc4c(cc3C2(C)C)OCO4)CC1.CN1/C(=C\C=C2/CCC(/C=C/C3=[N+](C)c4cc5c(cc4C34CCCC4)OCO5)=C2Cl)C2(CCCC2)c2cc3c(cc21)OCO3.O=S(=O)(O)CCCN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](CCCS(=O)(=O)O)c4cc5c(cc4C34CCCCC4)OCO5)=C2Cl)C2(CCCCC2)c2cc3c(cc21)OCO3
InChIInChI=1S/C48H50N3O4.C44H51ClN2O10S2.C44H56N3O5.C42H51BrN2O10S2.C40H47N4O6.C39H46ClN3O10S2.C37H38ClN2O4/c1-7-49-38-28-42-40(52-30-54-42)26-36(38)47(3,4)44(49)24-22-32-16-15-17-33(46(32)51(34-18-11-9-12-19-34)35-20-13-10-14-21-35)23-25-45-48(5,6)37-27-41-43(55-31-53-41)29-39(37)50(45)8-2;45-42-30(12-14-40-43(16-3-1-4-17-43)32-24-36-38(56-28-54-36)26-34(32)46(40)20-8-22-58(48,49)50)10-7-11-31(42)13-15-41-44(18-5-2-6-19-44)33-25-37-39(57-29-55-37)27-35(33)47(41)21-9-23-59(51,52)53;1-7-43(8-2)32-24-36-38(51-28-49-36)26-34(32)46(11-5)40(43)18-16-30-14-13-15-31(42(30)45-20-22-48-23-21-45)17-19-41-44(9-3,10-4)33-25-37-39(52-29-50-37)27-35(33)47(41)12-6;1-5-41(6-2)30-22-34-36(54-26-52-34)24-32(30)44(18-10-20-56(46,47)48)38(41)16-14-28-12-9-13-29(40(28)43)15-17-39-42(7-3,8-4)31-23-35-37(55-27-53-35)25-33(31)45(39)19-11-21-57(49,50)51;1-8-46-38(45)44-17-15-43(16-18-44)37-25(11-13-35-39(2,3)27-19-31-33(49-23-47-31)21-29(27)41(35)6)9-10-26(37)12-14-36-40(4,5)28-20-32-34(50-24-48-32)22-30(28)42(36)7;1-6-41-21-25(9-11-35-38(2,3)27-17-31-33(52-23-50-31)19-29(27)42(35)13-7-15-54(44,45)46)37(40)26(22-41)10-12-36-39(4,5)28-18-32-34(53-24-51-32)20-30(28)43(36)14-8-16-55(47,48)49;1-39-27-19-31-29(41-21-43-31)17-25(27)36(13-3-4-14-36)33(39)11-9-23-7-8-24(35(23)38)10-12-34-37(15-5-6-16-37)26-18-30-32(44-22-42-30)20-28(26)40(34)2/h9-14,18-29H,7-8,15-17,30-31H2,1-6H3;12-15,24-27H,1-11,16-23,28-29H2,(H-,48,49,50,51,52,53);16-19,24-27H,7-15,20-23,28-29H2,1-6H3;14-17,22-25H,5-13,18-21,26-27H2,1-4H3,(H-,46,47,48,49,50,51);11-14,19-22H,8-10,15-18,23-24H2,1-7H3;9-12,17-20H,6-8,13-16,21-24H2,1-5H3,(H-,44,45,46,47,48,49);9-12,17-20H,3-8,13-16,21-22H2,1-2H3/q+1;;+1;;+1;;+1/p+3
InChIKeyVISRLWRVVKXMCS-UHFFFAOYSA-Q
XLogP58.33
TPSA680.14 Ų
H-Bond Donors6
H-Bond Acceptors54
Rotatable Bonds60
Heavy Atoms372
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005304.72
LogP ≤ 558.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1054

Analyze 3-[(6Z)-6-[(2E)-2-[2-bromo-3-[(E)-2-[7,7-diethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-7,7-diethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;3-[(6Z)-6-[(2E)-2-[4-chloro-5-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-1-ethyl-2,6-dihydropyridin-3-ylidene]ethylidene]-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;6-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(5-methylspiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclopentane]-6-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-methylspiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclopentane];3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[5-(3-sulfopropyl)spiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclohexane]-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]spiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclohexane]-5-yl]propane-1-sulfonic acid;N-[(6E)-2-[(E)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)ethenyl]-6-[(2Z)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;ethyl 4-[(2E)-2-[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]-5-[2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate;(6Z)-5,7,7-triethyl-6-[(2E)-2-[2-morpholin-4-ium-4-ylidene-3-[2-(5,7,7-triethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexylidene]ethylidene]-[1,3]dioxolo[4,5-f]indole with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[(2E,5E)-2,5-bis[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate
CID 59961137
3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-7,7-dimethyl-2,3-dihydrofuro[2,3-f]indol-5-yl]propane-1-sulfonic acid
CID 59961114
4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 58332507
4-[(6Z)-6-[2-[3-[(E)-2-[5-(3-carboxypropyl)-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]butanoic acid;(6Z)-6-[2-[2-chloro-3-[(E)-2-(5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indole
CID 91870341
3-[(2E)-5-chloro-2-[(2E)-2-[2-chloro-3-[(E)-2-(5-chloro-3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 153427899
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 10259348
2-[2-[3-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-carboxylic acid
CID 78117466
4-[(2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 6007258
3-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(3-sulfenatopropyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 59997749
4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-methylsulfonylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
CID 91122214
(2E)-2-[(2E)-2-[3-[(E)-2-(5-carbamoyl-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxamide
CID 170010999
4-[2-[2-[2-chloro-3-[2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-ethyl-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
CID 91561987

Frequently Asked Questions

What is the IUPAC name of 3-[(6Z)-6-[(2E)-2-[2-bromo-3-[(E)-2-[7,7-diethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-7,7-diethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;3-[(6Z)-6-[(2E)-2-[4-chloro-5-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-1-ethyl-2,6-dihydropyridin-3-ylidene]ethylidene]-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;6-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(5-methylspiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclopentane]-6-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-methylspiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclopentane];3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[5-(3-sulfopropyl)spiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclohexane]-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]spiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclohexane]-5-yl]propane-1-sulfonic acid;N-[(6E)-2-[(E)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)ethenyl]-6-[(2Z)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;ethyl 4-[(2E)-2-[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]-5-[2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate;(6Z)-5,7,7-triethyl-6-[(2E)-2-[2-morpholin-4-ium-4-ylidene-3-[2-(5,7,7-triethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexylidene]ethylidene]-[1,3]dioxolo[4,5-f]indole?
The IUPAC name of 3-[(6Z)-6-[(2E)-2-[2-bromo-3-[(E)-2-[7,7-diethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-7,7-diethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;3-[(6Z)-6-[(2E)-2-[4-chloro-5-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-1-ethyl-2,6-dihydropyridin-3-ylidene]ethylidene]-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;6-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(5-methylspiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclopentane]-6-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-methylspiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclopentane];3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[5-(3-sulfopropyl)spiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclohexane]-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]spiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclohexane]-5-yl]propane-1-sulfonic acid;N-[(6E)-2-[(E)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)ethenyl]-6-[(2Z)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;ethyl 4-[(2E)-2-[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]-5-[2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate;(6Z)-5,7,7-triethyl-6-[(2E)-2-[2-morpholin-4-ium-4-ylidene-3-[2-(5,7,7-triethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexylidene]ethylidene]-[1,3]dioxolo[4,5-f]indole (CID 161491547) is 3-[(6Z)-6-[(2E)-2-[2-bromo-3-[(E)-2-[7,7-diethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-7,7-diethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;3-[(6Z)-6-[(2E)-2-[4-chloro-5-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-1-ethyl-2,6-dihydropyridin-3-ylidene]ethylidene]-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;6-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(5-methylspiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclopentane]-6-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-methylspiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclopentane];3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[5-(3-sulfopropyl)spiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclohexane]-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]spiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclohexane]-5-yl]propane-1-sulfonic acid;N-[(6E)-2-[(E)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)ethenyl]-6-[(2Z)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;ethyl 4-[(2E)-2-[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]-5-[2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate;(6Z)-5,7,7-triethyl-6-[(2E)-2-[2-morpholin-4-ium-4-ylidene-3-[2-(5,7,7-triethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexylidene]ethylidene]-[1,3]dioxolo[4,5-f]indole.
What is the SMILES notation for 3-[(6Z)-6-[(2E)-2-[2-bromo-3-[(E)-2-[7,7-diethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-7,7-diethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;3-[(6Z)-6-[(2E)-2-[4-chloro-5-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-1-ethyl-2,6-dihydropyridin-3-ylidene]ethylidene]-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;6-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(5-methylspiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclopentane]-6-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-methylspiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclopentane];3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[5-(3-sulfopropyl)spiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclohexane]-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]spiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclohexane]-5-yl]propane-1-sulfonic acid;N-[(6E)-2-[(E)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)ethenyl]-6-[(2Z)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;ethyl 4-[(2E)-2-[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]-5-[2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate;(6Z)-5,7,7-triethyl-6-[(2E)-2-[2-morpholin-4-ium-4-ylidene-3-[2-(5,7,7-triethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexylidene]ethylidene]-[1,3]dioxolo[4,5-f]indole?
The canonical SMILES for 3-[(6Z)-6-[(2E)-2-[2-bromo-3-[(E)-2-[7,7-diethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-7,7-diethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;3-[(6Z)-6-[(2E)-2-[4-chloro-5-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-1-ethyl-2,6-dihydropyridin-3-ylidene]ethylidene]-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;6-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(5-methylspiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclopentane]-6-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-methylspiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclopentane];3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[5-(3-sulfopropyl)spiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclohexane]-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]spiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclohexane]-5-yl]propane-1-sulfonic acid;N-[(6E)-2-[(E)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)ethenyl]-6-[(2Z)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;ethyl 4-[(2E)-2-[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]-5-[2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate;(6Z)-5,7,7-triethyl-6-[(2E)-2-[2-morpholin-4-ium-4-ylidene-3-[2-(5,7,7-triethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexylidene]ethylidene]-[1,3]dioxolo[4,5-f]indole is CCC1(CC)C(/C=C/C2=C(Br)/C(=C/C=C3\N(CCCS(=O)(=O)O)c4cc5c(cc4C3(CC)CC)OCO5)CCC2)=[N+](CCCS(=O)(=O)O)c2cc3c(cc21)OCO3.CCN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](CC)c4cc5c(cc4C3(C)C)OCO5)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2cc3c(cc21)OCO3.CCN1C(=CC=C2CCC/C(=C\C=C3/N(CC)c4cc5c(cc4C3(CC)CC)OCO5)C2=[N+]2CCOCC2)C(CC)(CC)c2cc3c(cc21)OCO3.CCN1CC(/C=C/C2=[N+](CCCS(=O)(=O)O)c3cc4c(cc3C2(C)C)OCO4)=C(Cl)/C(=C/C=C2\N(CCCS(=O)(=O)O)c3cc4c(cc3C2(C)C)OCO4)C1.CCOC(=O)N1CC[N+](=C2C(=CC=C3N(C)c4cc5c(cc4C3(C)C)OCO5)CC/C2=C\C=C2/N(C)c3cc4c(cc3C2(C)C)OCO4)CC1.CN1/C(=C\C=C2/CCC(/C=C/C3=[N+](C)c4cc5c(cc4C34CCCC4)OCO5)=C2Cl)C2(CCCC2)c2cc3c(cc21)OCO3.O=S(=O)(O)CCCN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](CCCS(=O)(=O)O)c4cc5c(cc4C34CCCCC4)OCO5)=C2Cl)C2(CCCCC2)c2cc3c(cc21)OCO3.
What is the InChIKey of 3-[(6Z)-6-[(2E)-2-[2-bromo-3-[(E)-2-[7,7-diethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-7,7-diethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;3-[(6Z)-6-[(2E)-2-[4-chloro-5-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-1-ethyl-2,6-dihydropyridin-3-ylidene]ethylidene]-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;6-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(5-methylspiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclopentane]-6-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-methylspiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclopentane];3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[5-(3-sulfopropyl)spiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclohexane]-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]spiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclohexane]-5-yl]propane-1-sulfonic acid;N-[(6E)-2-[(E)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)ethenyl]-6-[(2Z)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;ethyl 4-[(2E)-2-[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]-5-[2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate;(6Z)-5,7,7-triethyl-6-[(2E)-2-[2-morpholin-4-ium-4-ylidene-3-[2-(5,7,7-triethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexylidene]ethylidene]-[1,3]dioxolo[4,5-f]indole?
The InChIKey is VISRLWRVVKXMCS-UHFFFAOYSA-Q. The full InChI is InChI=1S/C48H50N3O4.C44H51ClN2O10S2.C44H56N3O5.C42H51BrN2O10S2.C40H47N4O6.C39H46ClN3O10S2.C37H38ClN2O4/c1-7-49-38-28-42-40(52-30-54-42)26-36(38)47(3,4)44(49)24-22-32-16-15-17-33(46(32)51(34-18-11-9-12-19-34)35-20-13-10-14-21-35)23-25-45-48(5,6)37-27-41-43(55-31-53-41)29-39(37)50(45)8-2;45-42-30(12-14-40-43(16-3-1-4-17-43)32-24-36-38(56-28-54-36)26-34(32)46(40)20-8-22-58(48,49)50)10-7-11-31(42)13-15-41-44(18-5-2-6-19-44)33-25-37-39(57-29-55-37)27-35(33)47(41)21-9-23-59(51,52)53;1-7-43(8-2)32-24-36-38(51-28-49-36)26-34(32)46(11-5)40(43)18-16-30-14-13-15-31(42(30)45-20-22-48-23-21-45)17-19-41-44(9-3,10-4)33-25-37-39(52-29-50-37)27-35(33)47(41)12-6;1-5-41(6-2)30-22-34-36(54-26-52-34)24-32(30)44(18-10-20-56(46,47)48)38(41)16-14-28-12-9-13-29(40(28)43)15-17-39-42(7-3,8-4)31-23-35-37(55-27-53-35)25-33(31)45(39)19-11-21-57(49,50)51;1-8-46-38(45)44-17-15-43(16-18-44)37-25(11-13-35-39(2,3)27-19-31-33(49-23-47-31)21-29(27)41(35)6)9-10-26(37)12-14-36-40(4,5)28-20-32-34(50-24-48-32)22-30(28)42(36)7;1-6-41-21-25(9-11-35-38(2,3)27-17-31-33(52-23-50-31)19-29(27)42(35)13-7-15-54(44,45)46)37(40)26(22-41)10-12-36-39(4,5)28-18-32-34(53-24-51-32)20-30(28)43(36)14-8-16-55(47,48)49;1-39-27-19-31-29(41-21-43-31)17-25(27)36(13-3-4-14-36)33(39)11-9-23-7-8-24(35(23)38)10-12-34-37(15-5-6-16-37)26-18-30-32(44-22-42-30)20-28(26)40(34)2/h9-14,18-29H,7-8,15-17,30-31H2,1-6H3;12-15,24-27H,1-11,16-23,28-29H2,(H-,48,49,50,51,52,53);16-19,24-27H,7-15,20-23,28-29H2,1-6H3;14-17,22-25H,5-13,18-21,26-27H2,1-4H3,(H-,46,47,48,49,50,51);11-14,19-22H,8-10,15-18,23-24H2,1-7H3;9-12,17-20H,6-8,13-16,21-24H2,1-5H3,(H-,44,45,46,47,48,49);9-12,17-20H,3-8,13-16,21-22H2,1-2H3/q+1;;+1;;+1;;+1/p+3.
What are the key properties of 3-[(6Z)-6-[(2E)-2-[2-bromo-3-[(E)-2-[7,7-diethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-7,7-diethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;3-[(6Z)-6-[(2E)-2-[4-chloro-5-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-1-ethyl-2,6-dihydropyridin-3-ylidene]ethylidene]-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;6-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(5-methylspiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclopentane]-6-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-methylspiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclopentane];3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[5-(3-sulfopropyl)spiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclohexane]-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]spiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclohexane]-5-yl]propane-1-sulfonic acid;N-[(6E)-2-[(E)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)ethenyl]-6-[(2Z)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;ethyl 4-[(2E)-2-[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]-5-[2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate;(6Z)-5,7,7-triethyl-6-[(2E)-2-[2-morpholin-4-ium-4-ylidene-3-[2-(5,7,7-triethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexylidene]ethylidene]-[1,3]dioxolo[4,5-f]indole?
3-[(6Z)-6-[(2E)-2-[2-bromo-3-[(E)-2-[7,7-diethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-7,7-diethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;3-[(6Z)-6-[(2E)-2-[4-chloro-5-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-1-ethyl-2,6-dihydropyridin-3-ylidene]ethylidene]-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;6-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(5-methylspiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclopentane]-6-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-methylspiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclopentane];3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[5-(3-sulfopropyl)spiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclohexane]-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]spiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclohexane]-5-yl]propane-1-sulfonic acid;N-[(6E)-2-[(E)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)ethenyl]-6-[(2Z)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;ethyl 4-[(2E)-2-[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]-5-[2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate;(6Z)-5,7,7-triethyl-6-[(2E)-2-[2-morpholin-4-ium-4-ylidene-3-[2-(5,7,7-triethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexylidene]ethylidene]-[1,3]dioxolo[4,5-f]indole has a molecular weight of 5304.72 g/mol, XLogP of 58.33, 60 rotatable bonds, 6 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6Z)-6-[(2E)-2-[2-bromo-3-[(E)-2-[7,7-diethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-7,7-diethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;3-[(6Z)-6-[(2E)-2-[4-chloro-5-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-1-ethyl-2,6-dihydropyridin-3-ylidene]ethylidene]-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;6-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(5-methylspiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclopentane]-6-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-methylspiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclopentane];3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[5-(3-sulfopropyl)spiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclohexane]-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]spiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclohexane]-5-yl]propane-1-sulfonic acid;N-[(6E)-2-[(E)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)ethenyl]-6-[(2Z)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;ethyl 4-[(2E)-2-[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]-5-[2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate;(6Z)-5,7,7-triethyl-6-[(2E)-2-[2-morpholin-4-ium-4-ylidene-3-[2-(5,7,7-triethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexylidene]ethylidene]-[1,3]dioxolo[4,5-f]indole is sourced from PubChem (CID 161491547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).