2-[2-[1-benzhydryl-5-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chloro-5-methylcyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;3-ethyl-2-[3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;1-ethyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-5-methoxy-3,3-dimethylindole;octakis(tritide)

C274H293Cl3N17O2S8+ — CID 160998050

IUPAC2-[2-[1-benzhydryl-5-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chloro-5-methylcyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;3-ethyl-2-[3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;1-ethyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-5-methoxy-3,3-dimethylindole;octakis(tritide)
SMILESCCCCn1c(=CC=C2CC(C)CC(C=CC3=[N+](CCCC)c4ccc(C)c5cccc3c45)=C2Cl)c2cccc3c(C)ccc1c32.CCCCn1c(=CC=C2CCCC(C=CC3=[N+](CCCC)c4ccc(C)c5cccc3c45)=C2Cl)c2cccc3c(C)ccc1c32.CCN1C(=CC2=CC(=CC=Cc3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21.CCN1C(=CC=C2CCC(C=CC3=[N+](CC)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.CCN1C(=CC=C2CCC(C=Cc3sc4ccccc4[n+]3CC)=[N+]2C(c2ccccc2)c2ccccc2)Sc2ccccc21.CCN1C(=CC=CC2=[N+](CC)c3ccc(OC)cc3C2(C)C)C(C)(C)c2cc(OC)ccc21.CCN1C(=CC=Cc2sc3c4ccccc4ccc3[n+]2CC)Sc2c1ccc1ccccc21.CCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21.[3H-].[3H-].[3H-].[3H-].[3H-].[3H-].[3H-].[3H-]
InChIInChI=1S/C43H46ClN2.C42H44ClN2.C41H42ClN2.C39H37N3S2.C30H33N2S2.C29H37N2O2.C29H25N2S2.C21H21N2S2.8H/c1-6-8-24-45-37(35-14-10-12-33-29(4)16-20-39(45)41(33)35)22-18-31-26-28(3)27-32(43(31)44)19-23-38-36-15-11-13-34-30(5)17-21-40(42(34)36)46(38)25-9-7-2;1-5-7-26-44-36(34-16-10-14-32-28(3)18-22-38(44)40(32)34)24-20-30-12-9-13-31(42(30)43)21-25-37-35-17-11-15-33-29(4)19-23-39(41(33)35)45(37)27-8-6-2;1-7-43-33-23-19-27-13-9-11-15-31(27)37(33)40(3,4)35(43)25-21-29-17-18-30(39(29)42)22-26-36-41(5,6)38-32-16-12-10-14-28(32)20-24-34(38)44(36)8-2;1-3-40-33-19-11-13-21-35(33)43-37(40)27-25-31-23-24-32(26-28-38-41(4-2)34-20-12-14-22-36(34)44-38)42(31)39(29-15-7-5-8-16-29)30-17-9-6-10-18-30;1-5-31-24-13-7-9-15-26(24)33-28(31)17-11-12-22-18-23(21-30(3,4)20-22)19-29-32(6-2)25-14-8-10-16-27(25)34-29;1-9-30-24-16-14-20(32-7)18-22(24)28(3,4)26(30)12-11-13-27-29(5,6)23-19-21(33-8)15-17-25(23)31(27)10-2;1-3-30-24-18-16-20-10-5-7-12-22(20)28(24)32-26(30)14-9-15-27-31(4-2)25-19-17-21-11-6-8-13-23(21)29(25)33-27;1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;;;;;;;;/h10-23,28H,6-9,24-27H2,1-5H3;10-11,14-25H,5-9,12-13,26-27H2,1-4H3;9-16,19-26H,7-8,17-18H2,1-6H3;5-22,25-28,39H,3-4,23-24H2,1-2H3;7-19H,5-6,20-21H2,1-4H3;11-19H,9-10H2,1-8H3;5-19H,3-4H2,1-2H3;5-15H,3-4H2,1-2H3;;;;;;;;/q3*+1;+2;4*+1;8*-1/i;;;;;;;;8*1+2
InChIKeyAQKCXEWTIDJKQB-JMPMWJLVSA-N
MW4235.43 g/mol
LogP71.99
Rot. Bonds50

About 2-[2-[1-benzhydryl-5-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chloro-5-methylcyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;3-ethyl-2-[3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;1-ethyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-5-methoxy-3,3-dimethylindole;octakis(tritide)

2-[2-[1-benzhydryl-5-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chloro-5-methylcyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;3-ethyl-2-[3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;1-ethyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-5-methoxy-3,3-dimethylindole;octakis(tritide) (PubChem CID 160998050) has the molecular formula C274H293Cl3N17O2S8+ and a molecular weight of 4235.43 g/mol. Its IUPAC name is 2-[2-[1-benzhydryl-5-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chloro-5-methylcyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;3-ethyl-2-[3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;1-ethyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-5-methoxy-3,3-dimethylindole;octakis(tritide).

Molecular Properties

Compound Name2-[2-[1-benzhydryl-5-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chloro-5-methylcyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;3-ethyl-2-[3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;1-ethyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-5-methoxy-3,3-dimethylindole;octakis(tritide)
PubChem CID160998050
Molecular FormulaC274H293Cl3N17O2S8+
Molecular Weight4235.43 g/mol
Exact Mass4230.08
IUPAC Name2-[2-[1-benzhydryl-5-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chloro-5-methylcyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;3-ethyl-2-[3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;1-ethyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-5-methoxy-3,3-dimethylindole;octakis(tritide)
SMILESCCCCn1c(=CC=C2CC(C)CC(C=CC3=[N+](CCCC)c4ccc(C)c5cccc3c45)=C2Cl)c2cccc3c(C)ccc1c32.CCCCn1c(=CC=C2CCCC(C=CC3=[N+](CCCC)c4ccc(C)c5cccc3c45)=C2Cl)c2cccc3c(C)ccc1c32.CCN1C(=CC2=CC(=CC=Cc3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21.CCN1C(=CC=C2CCC(C=CC3=[N+](CC)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.CCN1C(=CC=C2CCC(C=Cc3sc4ccccc4[n+]3CC)=[N+]2C(c2ccccc2)c2ccccc2)Sc2ccccc21.CCN1C(=CC=CC2=[N+](CC)c3ccc(OC)cc3C2(C)C)C(C)(C)c2cc(OC)ccc21.CCN1C(=CC=Cc2sc3c4ccccc4ccc3[n+]2CC)Sc2c1ccc1ccccc21.CCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21.[3H-].[3H-].[3H-].[3H-].[3H-].[3H-].[3H-].[3H-]
InChIInChI=1S/C43H46ClN2.C42H44ClN2.C41H42ClN2.C39H37N3S2.C30H33N2S2.C29H37N2O2.C29H25N2S2.C21H21N2S2.8H/c1-6-8-24-45-37(35-14-10-12-33-29(4)16-20-39(45)41(33)35)22-18-31-26-28(3)27-32(43(31)44)19-23-38-36-15-11-13-34-30(5)17-21-40(42(34)36)46(38)25-9-7-2;1-5-7-26-44-36(34-16-10-14-32-28(3)18-22-38(44)40(32)34)24-20-30-12-9-13-31(42(30)43)21-25-37-35-17-11-15-33-29(4)19-23-39(41(33)35)45(37)27-8-6-2;1-7-43-33-23-19-27-13-9-11-15-31(27)37(33)40(3,4)35(43)25-21-29-17-18-30(39(29)42)22-26-36-41(5,6)38-32-16-12-10-14-28(32)20-24-34(38)44(36)8-2;1-3-40-33-19-11-13-21-35(33)43-37(40)27-25-31-23-24-32(26-28-38-41(4-2)34-20-12-14-22-36(34)44-38)42(31)39(29-15-7-5-8-16-29)30-17-9-6-10-18-30;1-5-31-24-13-7-9-15-26(24)33-28(31)17-11-12-22-18-23(21-30(3,4)20-22)19-29-32(6-2)25-14-8-10-16-27(25)34-29;1-9-30-24-16-14-20(32-7)18-22(24)28(3,4)26(30)12-11-13-27-29(5,6)23-19-21(33-8)15-17-25(23)31(27)10-2;1-3-30-24-18-16-20-10-5-7-12-22(20)28(24)32-26(30)14-9-15-27-31(4-2)25-19-17-21-11-6-8-13-23(21)29(25)33-27;1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;;;;;;;;/h10-23,28H,6-9,24-27H2,1-5H3;10-11,14-25H,5-9,12-13,26-27H2,1-4H3;9-16,19-26H,7-8,17-18H2,1-6H3;5-22,25-28,39H,3-4,23-24H2,1-2H3;7-19H,5-6,20-21H2,1-4H3;11-19H,9-10H2,1-8H3;5-19H,3-4H2,1-2H3;5-15H,3-4H2,1-2H3;;;;;;;;/q3*+1;+2;4*+1;8*-1/i;;;;;;;;8*1+2
InChIKeyAQKCXEWTIDJKQB-JMPMWJLVSA-N
XLogP71.99
TPSA78.33 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds50
Heavy Atoms304
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004235.43
LogP ≤ 571.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 2-[2-[1-benzhydryl-5-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chloro-5-methylcyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;3-ethyl-2-[3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;1-ethyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-5-methoxy-3,3-dimethylindole;octakis(tritide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-benzhydryl-5-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chloro-5-methylcyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;3-ethyl-2-[3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;1-ethyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-5-methoxy-3,3-dimethylindole;octakis(tritide)?
The IUPAC name of 2-[2-[1-benzhydryl-5-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chloro-5-methylcyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;3-ethyl-2-[3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;1-ethyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-5-methoxy-3,3-dimethylindole;octakis(tritide) (CID 160998050) is 2-[2-[1-benzhydryl-5-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chloro-5-methylcyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;3-ethyl-2-[3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;1-ethyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-5-methoxy-3,3-dimethylindole;octakis(tritide).
What is the SMILES notation for 2-[2-[1-benzhydryl-5-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chloro-5-methylcyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;3-ethyl-2-[3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;1-ethyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-5-methoxy-3,3-dimethylindole;octakis(tritide)?
The canonical SMILES for 2-[2-[1-benzhydryl-5-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chloro-5-methylcyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;3-ethyl-2-[3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;1-ethyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-5-methoxy-3,3-dimethylindole;octakis(tritide) is CCCCn1c(=CC=C2CC(C)CC(C=CC3=[N+](CCCC)c4ccc(C)c5cccc3c45)=C2Cl)c2cccc3c(C)ccc1c32.CCCCn1c(=CC=C2CCCC(C=CC3=[N+](CCCC)c4ccc(C)c5cccc3c45)=C2Cl)c2cccc3c(C)ccc1c32.CCN1C(=CC2=CC(=CC=Cc3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21.CCN1C(=CC=C2CCC(C=CC3=[N+](CC)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.CCN1C(=CC=C2CCC(C=Cc3sc4ccccc4[n+]3CC)=[N+]2C(c2ccccc2)c2ccccc2)Sc2ccccc21.CCN1C(=CC=CC2=[N+](CC)c3ccc(OC)cc3C2(C)C)C(C)(C)c2cc(OC)ccc21.CCN1C(=CC=Cc2sc3c4ccccc4ccc3[n+]2CC)Sc2c1ccc1ccccc21.CCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21.[3H-].[3H-].[3H-].[3H-].[3H-].[3H-].[3H-].[3H-].
What is the InChIKey of 2-[2-[1-benzhydryl-5-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chloro-5-methylcyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;3-ethyl-2-[3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;1-ethyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-5-methoxy-3,3-dimethylindole;octakis(tritide)?
The InChIKey is AQKCXEWTIDJKQB-JMPMWJLVSA-N. The full InChI is InChI=1S/C43H46ClN2.C42H44ClN2.C41H42ClN2.C39H37N3S2.C30H33N2S2.C29H37N2O2.C29H25N2S2.C21H21N2S2.8H/c1-6-8-24-45-37(35-14-10-12-33-29(4)16-20-39(45)41(33)35)22-18-31-26-28(3)27-32(43(31)44)19-23-38-36-15-11-13-34-30(5)17-21-40(42(34)36)46(38)25-9-7-2;1-5-7-26-44-36(34-16-10-14-32-28(3)18-22-38(44)40(32)34)24-20-30-12-9-13-31(42(30)43)21-25-37-35-17-11-15-33-29(4)19-23-39(41(33)35)45(37)27-8-6-2;1-7-43-33-23-19-27-13-9-11-15-31(27)37(33)40(3,4)35(43)25-21-29-17-18-30(39(29)42)22-26-36-41(5,6)38-32-16-12-10-14-28(32)20-24-34(38)44(36)8-2;1-3-40-33-19-11-13-21-35(33)43-37(40)27-25-31-23-24-32(26-28-38-41(4-2)34-20-12-14-22-36(34)44-38)42(31)39(29-15-7-5-8-16-29)30-17-9-6-10-18-30;1-5-31-24-13-7-9-15-26(24)33-28(31)17-11-12-22-18-23(21-30(3,4)20-22)19-29-32(6-2)25-14-8-10-16-27(25)34-29;1-9-30-24-16-14-20(32-7)18-22(24)28(3,4)26(30)12-11-13-27-29(5,6)23-19-21(33-8)15-17-25(23)31(27)10-2;1-3-30-24-18-16-20-10-5-7-12-22(20)28(24)32-26(30)14-9-15-27-31(4-2)25-19-17-21-11-6-8-13-23(21)29(25)33-27;1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;;;;;;;;/h10-23,28H,6-9,24-27H2,1-5H3;10-11,14-25H,5-9,12-13,26-27H2,1-4H3;9-16,19-26H,7-8,17-18H2,1-6H3;5-22,25-28,39H,3-4,23-24H2,1-2H3;7-19H,5-6,20-21H2,1-4H3;11-19H,9-10H2,1-8H3;5-19H,3-4H2,1-2H3;5-15H,3-4H2,1-2H3;;;;;;;;/q3*+1;+2;4*+1;8*-1/i;;;;;;;;8*1+2.
What are the key properties of 2-[2-[1-benzhydryl-5-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chloro-5-methylcyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;3-ethyl-2-[3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;1-ethyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-5-methoxy-3,3-dimethylindole;octakis(tritide)?
2-[2-[1-benzhydryl-5-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chloro-5-methylcyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;3-ethyl-2-[3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;1-ethyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-5-methoxy-3,3-dimethylindole;octakis(tritide) has a molecular weight of 4235.43 g/mol, XLogP of 71.99, 50 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-benzhydryl-5-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3,4-dihydropyrrol-1-ium-2-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;1-butyl-2-[2-[3-[2-(1-butyl-6-methylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chloro-5-methylcyclohex-2-en-1-ylidene]ethylidene]-6-methylbenzo[cd]indole;2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;3-ethyl-2-[3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;1-ethyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-5-methoxy-3,3-dimethylindole;octakis(tritide) is sourced from PubChem (CID 160998050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).