4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(2-phenylchromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylchromenylium;4-[(E)-2-[(3E)-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-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;6-methyl-8-[(5E)-5-(6-methyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide)

C272H255ClN8O6S10 — CID 158844501

IUPAC4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(2-phenylchromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylchromenylium;4-[(E)-2-[(3E)-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-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;6-methyl-8-[(5E)-5-(6-methyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide)
SMILESC(/C=C1\CCCC(/C=C/c2cc(-c3ccccc3)[s+]c(-c3ccccc3)c2)=C1c1ccccc1)=C1C=C(c2ccccc2)SC(c2ccccc2)=C1.C(=Cc1sc2ccccc2[n+]1CCCOc1ccccc1)C=C1Sc2ccccc2N1CCCOc1ccccc1.CC1CC(C=CC=C/C=C2\CC(C)Cc3c(-c4ccccc4)cc(-c4ccccc4)[o+]c32)=C2OC(c3ccccc3)=CC(c3ccccc3)=C2C1.CCN1C(=CC2=CC(=CC=CC3=CC(=Cc4sc5ccccc5[n+]4CC)CC(C)(C)C3)CC(C)(C)C2)Sc2ccccc21.CCN1C(=CC2=CC(=CC=Cc3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21.CCN1C(=CC=Cc2sc3ccc4ccccc4c3[n+]2CC)Sc2ccc3ccccc3c21.ClC1=C(/C=C/c2cc(-c3ccccc3)[o+]c3ccccc23)CCC/C1=C\C=C1\C=C(c2ccccc2)Oc2ccccc21.[3H-].[3H-].[3H-].[3H-].[3H-].[3H-].[3H-]
InChIInChI=1S/C50H39S2.C49H43O2.C40H30ClO2.C39H45N2S2.C35H33N2O2S2.C30H33N2S2.C29H25N2S2.7H/c1-6-17-39(18-7-1)46-33-37(34-47(51-46)40-19-8-2-9-20-40)29-31-44-27-16-28-45(50(44)43-25-14-5-15-26-43)32-30-38-35-48(41-21-10-3-11-22-41)52-49(36-38)42-23-12-4-13-24-42;1-34-28-40(48-44(30-34)42(36-18-8-3-9-19-36)32-46(50-48)38-22-12-5-13-23-38)26-16-7-17-27-41-29-35(2)31-45-43(37-20-10-4-11-21-37)33-47(51-49(41)45)39-24-14-6-15-25-39;41-40-30(22-24-32-26-38(28-12-3-1-4-13-28)42-36-20-9-7-18-34(32)36)16-11-17-31(40)23-25-33-27-39(29-14-5-2-6-15-29)43-37-21-10-8-19-35(33)37;1-7-40-32-16-9-11-18-34(32)42-36(40)22-30-20-28(24-38(3,4)26-30)14-13-15-29-21-31(27-39(5,6)25-29)23-37-41(8-2)33-17-10-12-19-35(33)43-37;1-3-14-28(15-4-1)38-26-12-24-36-30-18-7-9-20-32(30)40-34(36)22-11-23-35-37(31-19-8-10-21-33(31)41-35)25-13-27-39-29-16-5-2-6-17-29;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;1-3-30-26(32-24-18-16-20-10-5-7-12-22(20)28(24)30)14-9-15-27-31(4-2)29-23-13-8-6-11-21(23)17-19-25(29)33-27;;;;;;;/h1-15,17-26,29-36H,16,27-28H2;3-27,32-35H,28-31H2,1-2H3;1-10,12-15,18-27H,11,16-17H2;9-23H,7-8,24-27H2,1-6H3;1-11,14-23H,12-13,24-27H2;7-19H,5-6,20-21H2,1-4H3;5-19H,3-4H2,1-2H3;;;;;;;/q7*+1;7*-1/i;;;;;;;7*1+2
InChIKeyIYQPBVQEKJVUPL-PWOHWUMISA-N
MW4102.26 g/mol
LogP76.18
Rot. Bonds47

About 4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(2-phenylchromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylchromenylium;4-[(E)-2-[(3E)-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-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;6-methyl-8-[(5E)-5-(6-methyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide)

4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(2-phenylchromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylchromenylium;4-[(E)-2-[(3E)-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-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;6-methyl-8-[(5E)-5-(6-methyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide) (PubChem CID 158844501) has the molecular formula C272H255ClN8O6S10 and a molecular weight of 4102.26 g/mol. Its IUPAC name is 4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(2-phenylchromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylchromenylium;4-[(E)-2-[(3E)-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-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;6-methyl-8-[(5E)-5-(6-methyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide).

Molecular Properties

Compound Name4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(2-phenylchromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylchromenylium;4-[(E)-2-[(3E)-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-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;6-methyl-8-[(5E)-5-(6-methyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide)
PubChem CID158844501
Molecular FormulaC272H255ClN8O6S10
Molecular Weight4102.26 g/mol
Exact Mass4097.74
IUPAC Name4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(2-phenylchromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylchromenylium;4-[(E)-2-[(3E)-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-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;6-methyl-8-[(5E)-5-(6-methyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide)
SMILESC(/C=C1\CCCC(/C=C/c2cc(-c3ccccc3)[s+]c(-c3ccccc3)c2)=C1c1ccccc1)=C1C=C(c2ccccc2)SC(c2ccccc2)=C1.C(=Cc1sc2ccccc2[n+]1CCCOc1ccccc1)C=C1Sc2ccccc2N1CCCOc1ccccc1.CC1CC(C=CC=C/C=C2\CC(C)Cc3c(-c4ccccc4)cc(-c4ccccc4)[o+]c32)=C2OC(c3ccccc3)=CC(c3ccccc3)=C2C1.CCN1C(=CC2=CC(=CC=CC3=CC(=Cc4sc5ccccc5[n+]4CC)CC(C)(C)C3)CC(C)(C)C2)Sc2ccccc21.CCN1C(=CC2=CC(=CC=Cc3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21.CCN1C(=CC=Cc2sc3ccc4ccccc4c3[n+]2CC)Sc2ccc3ccccc3c21.ClC1=C(/C=C/c2cc(-c3ccccc3)[o+]c3ccccc23)CCC/C1=C\C=C1\C=C(c2ccccc2)Oc2ccccc21.[3H-].[3H-].[3H-].[3H-].[3H-].[3H-].[3H-]
InChIInChI=1S/C50H39S2.C49H43O2.C40H30ClO2.C39H45N2S2.C35H33N2O2S2.C30H33N2S2.C29H25N2S2.7H/c1-6-17-39(18-7-1)46-33-37(34-47(51-46)40-19-8-2-9-20-40)29-31-44-27-16-28-45(50(44)43-25-14-5-15-26-43)32-30-38-35-48(41-21-10-3-11-22-41)52-49(36-38)42-23-12-4-13-24-42;1-34-28-40(48-44(30-34)42(36-18-8-3-9-19-36)32-46(50-48)38-22-12-5-13-23-38)26-16-7-17-27-41-29-35(2)31-45-43(37-20-10-4-11-21-37)33-47(51-49(41)45)39-24-14-6-15-25-39;41-40-30(22-24-32-26-38(28-12-3-1-4-13-28)42-36-20-9-7-18-34(32)36)16-11-17-31(40)23-25-33-27-39(29-14-5-2-6-15-29)43-37-21-10-8-19-35(33)37;1-7-40-32-16-9-11-18-34(32)42-36(40)22-30-20-28(24-38(3,4)26-30)14-13-15-29-21-31(27-39(5,6)25-29)23-37-41(8-2)33-17-10-12-19-35(33)43-37;1-3-14-28(15-4-1)38-26-12-24-36-30-18-7-9-20-32(30)40-34(36)22-11-23-35-37(31-19-8-10-21-33(31)41-35)25-13-27-39-29-16-5-2-6-17-29;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;1-3-30-26(32-24-18-16-20-10-5-7-12-22(20)28(24)30)14-9-15-27-31(4-2)29-23-13-8-6-11-21(23)17-19-25(29)33-27;;;;;;;/h1-15,17-26,29-36H,16,27-28H2;3-27,32-35H,28-31H2,1-2H3;1-10,12-15,18-27H,11,16-17H2;9-23H,7-8,24-27H2,1-6H3;1-11,14-23H,12-13,24-27H2;7-19H,5-6,20-21H2,1-4H3;5-19H,3-4H2,1-2H3;;;;;;;/q7*+1;7*-1/i;;;;;;;7*1+2
InChIKeyIYQPBVQEKJVUPL-PWOHWUMISA-N
XLogP76.18
TPSA88.00 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds47
Heavy Atoms297
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004102.26
LogP ≤ 576.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(2-phenylchromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylchromenylium;4-[(E)-2-[(3E)-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-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;6-methyl-8-[(5E)-5-(6-methyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(2-phenylchromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylchromenylium;4-[(E)-2-[(3E)-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-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;6-methyl-8-[(5E)-5-(6-methyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide)?
The IUPAC name of 4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(2-phenylchromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylchromenylium;4-[(E)-2-[(3E)-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-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;6-methyl-8-[(5E)-5-(6-methyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide) (CID 158844501) is 4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(2-phenylchromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylchromenylium;4-[(E)-2-[(3E)-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-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;6-methyl-8-[(5E)-5-(6-methyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide).
What is the SMILES notation for 4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(2-phenylchromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylchromenylium;4-[(E)-2-[(3E)-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-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;6-methyl-8-[(5E)-5-(6-methyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide)?
The canonical SMILES for 4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(2-phenylchromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylchromenylium;4-[(E)-2-[(3E)-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-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;6-methyl-8-[(5E)-5-(6-methyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide) is C(/C=C1\CCCC(/C=C/c2cc(-c3ccccc3)[s+]c(-c3ccccc3)c2)=C1c1ccccc1)=C1C=C(c2ccccc2)SC(c2ccccc2)=C1.C(=Cc1sc2ccccc2[n+]1CCCOc1ccccc1)C=C1Sc2ccccc2N1CCCOc1ccccc1.CC1CC(C=CC=C/C=C2\CC(C)Cc3c(-c4ccccc4)cc(-c4ccccc4)[o+]c32)=C2OC(c3ccccc3)=CC(c3ccccc3)=C2C1.CCN1C(=CC2=CC(=CC=CC3=CC(=Cc4sc5ccccc5[n+]4CC)CC(C)(C)C3)CC(C)(C)C2)Sc2ccccc21.CCN1C(=CC2=CC(=CC=Cc3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21.CCN1C(=CC=Cc2sc3ccc4ccccc4c3[n+]2CC)Sc2ccc3ccccc3c21.ClC1=C(/C=C/c2cc(-c3ccccc3)[o+]c3ccccc23)CCC/C1=C\C=C1\C=C(c2ccccc2)Oc2ccccc21.[3H-].[3H-].[3H-].[3H-].[3H-].[3H-].[3H-].
What is the InChIKey of 4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(2-phenylchromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylchromenylium;4-[(E)-2-[(3E)-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-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;6-methyl-8-[(5E)-5-(6-methyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide)?
The InChIKey is IYQPBVQEKJVUPL-PWOHWUMISA-N. The full InChI is InChI=1S/C50H39S2.C49H43O2.C40H30ClO2.C39H45N2S2.C35H33N2O2S2.C30H33N2S2.C29H25N2S2.7H/c1-6-17-39(18-7-1)46-33-37(34-47(51-46)40-19-8-2-9-20-40)29-31-44-27-16-28-45(50(44)43-25-14-5-15-26-43)32-30-38-35-48(41-21-10-3-11-22-41)52-49(36-38)42-23-12-4-13-24-42;1-34-28-40(48-44(30-34)42(36-18-8-3-9-19-36)32-46(50-48)38-22-12-5-13-23-38)26-16-7-17-27-41-29-35(2)31-45-43(37-20-10-4-11-21-37)33-47(51-49(41)45)39-24-14-6-15-25-39;41-40-30(22-24-32-26-38(28-12-3-1-4-13-28)42-36-20-9-7-18-34(32)36)16-11-17-31(40)23-25-33-27-39(29-14-5-2-6-15-29)43-37-21-10-8-19-35(33)37;1-7-40-32-16-9-11-18-34(32)42-36(40)22-30-20-28(24-38(3,4)26-30)14-13-15-29-21-31(27-39(5,6)25-29)23-37-41(8-2)33-17-10-12-19-35(33)43-37;1-3-14-28(15-4-1)38-26-12-24-36-30-18-7-9-20-32(30)40-34(36)22-11-23-35-37(31-19-8-10-21-33(31)41-35)25-13-27-39-29-16-5-2-6-17-29;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;1-3-30-26(32-24-18-16-20-10-5-7-12-22(20)28(24)30)14-9-15-27-31(4-2)29-23-13-8-6-11-21(23)17-19-25(29)33-27;;;;;;;/h1-15,17-26,29-36H,16,27-28H2;3-27,32-35H,28-31H2,1-2H3;1-10,12-15,18-27H,11,16-17H2;9-23H,7-8,24-27H2,1-6H3;1-11,14-23H,12-13,24-27H2;7-19H,5-6,20-21H2,1-4H3;5-19H,3-4H2,1-2H3;;;;;;;/q7*+1;7*-1/i;;;;;;;7*1+2.
What are the key properties of 4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(2-phenylchromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylchromenylium;4-[(E)-2-[(3E)-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-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;6-methyl-8-[(5E)-5-(6-methyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide)?
4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(2-phenylchromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylchromenylium;4-[(E)-2-[(3E)-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-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;6-methyl-8-[(5E)-5-(6-methyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide) has a molecular weight of 4102.26 g/mol, XLogP of 76.18, 47 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(2-phenylchromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylchromenylium;4-[(E)-2-[(3E)-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[[3-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-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;6-methyl-8-[(5E)-5-(6-methyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)penta-1,3-dienyl]-2,4-diphenyl-6,7-dihydro-5H-chromene;3-(3-phenoxypropyl)-2-[3-[3-(3-phenoxypropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazole;heptakis(tritide) is sourced from PubChem (CID 158844501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).